A1I1C

[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

Created:	2025-02-06
Last modified:	2025-12-10

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1 entries where A1I1C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	0
Bond Count	74
Aromatic Bond Count	21

2D diagram of A1I1C

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Chemical Component Summary
Name	[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
Systematic Name (OpenEye OEToolkits)	[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
Formula	C₂₉ H₃₀ N₆ O₂
Molecular Weight	494.588
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C(N1CC2(CC(C2)n3cnc(n3)C4CC4)C1)c5ccc6nc(oc6c5)c7cnccc7C8CCCC8
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CC4(C3)CC(C4)n5cnc(n5)C6CC6)oc(n2)c7cnccc7C8CCCC8
Canonical SMILES	CACTVS	3.385	O=C(N1CC2(CC(C2)n3cnc(n3)C4CC4)C1)c5ccc6nc(oc6c5)c7cnccc7C8CCCC8
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CC4(C3)CC(C4)n5cnc(n5)C6CC6)oc(n2)c7cnccc7C8CCCC8
InChI	InChI	1.06	InChI=1S/C29H30N6O2/c36-28(34-15-29(16-34)12-21(13-29)35-17-31-26(33-35)19-5-6-19)20-7-8-24-25(11-20)37-27(32-24)23-14-30-10-9-22(23)18-3-1-2-4-18/h7-11,14,17-19,21H,1-6,12-13,15-16H2
InChIKey	InChI	1.06	NRSBFRBTSIBXDY-UHFFFAOYSA-N

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