3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one

C29H31N7O — CID 10028664

IUPAC3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(C4CCCCC4)nn4c3N(CCCC4)C(=O)C2)cc1
InChIInChI=1S/C29H31N7O/c1-19-31-24-18-30-14-13-25(24)36(19)22-11-9-20(10-12-22)23-17-26(37)34-15-5-6-16-35-29(34)28(32-23)27(33-35)21-7-3-2-4-8-21/h9-14,18,21H,2-8,15-17H2,1H3
InChIKeyPZANFRUOHLYJQN-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.62
Rot. Bonds3

About 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one

3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one (PubChem CID 10028664) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one.

Molecular Properties

Compound Name3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one
PubChem CID10028664
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(C4CCCCC4)nn4c3N(CCCC4)C(=O)C2)cc1
InChIInChI=1S/C29H31N7O/c1-19-31-24-18-30-14-13-25(24)36(19)22-11-9-20(10-12-22)23-17-26(37)34-15-5-6-16-35-29(34)28(32-23)27(33-35)21-7-3-2-4-8-21/h9-14,18,21H,2-8,15-17H2,1H3
InChIKeyPZANFRUOHLYJQN-UHFFFAOYSA-N
XLogP5.62
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one?
The IUPAC name of 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one (CID 10028664) is 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one.
What is the SMILES notation for 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one?
The canonical SMILES for 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one is Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(C4CCCCC4)nn4c3N(CCCC4)C(=O)C2)cc1.
What is the InChIKey of 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one?
The InChIKey is PZANFRUOHLYJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-19-31-24-18-30-14-13-25(24)36(19)22-11-9-20(10-12-22)23-17-26(37)34-15-5-6-16-35-29(34)28(32-23)27(33-35)21-7-3-2-4-8-21/h9-14,18,21H,2-8,15-17H2,1H3.
What are the key properties of 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one?
3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one has a molecular weight of 493.62 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,2,5,9-tetrazatricyclo[7.4.1.04,14]tetradeca-2,4(14),5-trien-8-one is sourced from PubChem (CID 10028664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).