5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

C28H38N6O — CID 24875223

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)NCCN3CCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H38N6O/c1-27(2)11-9-20(10-12-27)23-17-21(28(3,4)31-13-16-34-14-5-6-15-34)7-8-24(23)33-26(35)25-30-19-22(18-29)32-25/h7-9,17,19,31H,5-6,10-16H2,1-4H3,(H,30,32)(H,33,35)
InChIKeyHCBJVKCBPGRBGW-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.05
Rot. Bonds8

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24875223) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24875223
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)NCCN3CCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H38N6O/c1-27(2)11-9-20(10-12-27)23-17-21(28(3,4)31-13-16-34-14-5-6-15-34)7-8-24(23)33-26(35)25-30-19-22(18-29)32-25/h7-9,17,19,31H,5-6,10-16H2,1-4H3,(H,30,32)(H,33,35)
InChIKeyHCBJVKCBPGRBGW-UHFFFAOYSA-N
XLogP5.05
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24875223) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C(C)(C)NCCN3CCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is HCBJVKCBPGRBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-27(2)11-9-20(10-12-27)23-17-21(28(3,4)31-13-16-34-14-5-6-15-34)7-8-24(23)33-26(35)25-30-19-22(18-29)32-25/h7-9,17,19,31H,5-6,10-16H2,1-4H3,(H,30,32)(H,33,35).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24875223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).