5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide

C29H32N6O — CID 11498032

IUPAC5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1CC=C(c2cc(C3CCN(Cc4ccccn4)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H32N6O/c1-20-5-7-22(8-6-20)26-16-23(9-10-27(26)34-29(36)28-32-18-25(17-30)33-28)21-11-14-35(15-12-21)19-24-4-2-3-13-31-24/h2-4,7,9-10,13,16,18,20-21H,5-6,8,11-12,14-15,19H2,1H3,(H,32,33)(H,34,36)
InChIKeyCAPUBLNUXUNCRT-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.51
Rot. Bonds6

About 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 11498032) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID11498032
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1CC=C(c2cc(C3CCN(Cc4ccccn4)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H32N6O/c1-20-5-7-22(8-6-20)26-16-23(9-10-27(26)34-29(36)28-32-18-25(17-30)33-28)21-11-14-35(15-12-21)19-24-4-2-3-13-31-24/h2-4,7,9-10,13,16,18,20-21H,5-6,8,11-12,14-15,19H2,1H3,(H,32,33)(H,34,36)
InChIKeyCAPUBLNUXUNCRT-UHFFFAOYSA-N
XLogP5.51
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 11498032) is 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is CC1CC=C(c2cc(C3CCN(Cc4ccccn4)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is CAPUBLNUXUNCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-20-5-7-22(8-6-20)26-16-23(9-10-27(26)34-29(36)28-32-18-25(17-30)33-28)21-11-14-35(15-12-21)19-24-4-2-3-13-31-24/h2-4,7,9-10,13,16,18,20-21H,5-6,8,11-12,14-15,19H2,1H3,(H,32,33)(H,34,36).
What are the key properties of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 480.62 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 11498032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).