5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide

C31H38N4O4 — CID 143794772

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3C[C@@]4(C)O[C@@](C)(C3)C3OC(C)(C)O[C@@H]34)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C31H38N4O4/c1-28(2)11-9-18(10-12-28)22-13-19(7-8-23(22)35-27(36)26-33-17-21(16-32)34-26)20-14-30(5)24-25(31(6,15-20)39-30)38-29(3,4)37-24/h7-9,13,17,20,24-25H,10-12,14-15H2,1-6H3,(H,33,34)(H,35,36)/t20?,24-,25?,30+,31-/m0/s1
InChIKeyAAUHXVZZLRBIIW-VDMUKLFDSA-N
MW530.67 g/mol
LogP6.07
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 143794772) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID143794772
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3C[C@@]4(C)O[C@@](C)(C3)C3OC(C)(C)O[C@@H]34)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C31H38N4O4/c1-28(2)11-9-18(10-12-28)22-13-19(7-8-23(22)35-27(36)26-33-17-21(16-32)34-26)20-14-30(5)24-25(31(6,15-20)39-30)38-29(3,4)37-24/h7-9,13,17,20,24-25H,10-12,14-15H2,1-6H3,(H,33,34)(H,35,36)/t20?,24-,25?,30+,31-/m0/s1
InChIKeyAAUHXVZZLRBIIW-VDMUKLFDSA-N
XLogP6.07
TPSA109.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide (CID 143794772) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3C[C@@]4(C)O[C@@](C)(C3)C3OC(C)(C)O[C@@H]34)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is AAUHXVZZLRBIIW-VDMUKLFDSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-28(2)11-9-18(10-12-28)22-13-19(7-8-23(22)35-27(36)26-33-17-21(16-32)34-26)20-14-30(5)24-25(31(6,15-20)39-30)38-29(3,4)37-24/h7-9,13,17,20,24-25H,10-12,14-15H2,1-6H3,(H,33,34)(H,35,36)/t20?,24-,25?,30+,31-/m0/s1.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 143794772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).