5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide

C28H31N7O2 — CID 11562361

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCCCC4)c3)CC2)c1
InChIInChI=1S/C28H31N7O2/c1-34-17-22(31-18-34)14-26(36)35-11-9-19(10-12-35)21-7-8-25(24(13-21)20-5-3-2-4-6-20)33-28(37)27-30-16-23(15-29)32-27/h5,7-8,13,16-19H,2-4,6,9-12,14H2,1H3,(H,30,32)(H,33,37)
InChIKeyYVQZJJDQRBMAQM-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.17
Rot. Bonds6

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 11562361) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID11562361
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCCCC4)c3)CC2)c1
InChIInChI=1S/C28H31N7O2/c1-34-17-22(31-18-34)14-26(36)35-11-9-19(10-12-35)21-7-8-25(24(13-21)20-5-3-2-4-6-20)33-28(37)27-30-16-23(15-29)32-27/h5,7-8,13,16-19H,2-4,6,9-12,14H2,1H3,(H,30,32)(H,33,37)
InChIKeyYVQZJJDQRBMAQM-UHFFFAOYSA-N
XLogP4.17
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 11562361) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCCCC4)c3)CC2)c1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is YVQZJJDQRBMAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-34-17-22(31-18-34)14-26(36)35-11-9-19(10-12-35)21-7-8-25(24(13-21)20-5-3-2-4-6-20)33-28(37)27-30-16-23(15-29)32-27/h5,7-8,13,16-19H,2-4,6,9-12,14H2,1H3,(H,30,32)(H,33,37).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 11562361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).