N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

C31H37N5O2 — CID 159575369

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
SMILES[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(OCCn4ccnc4)CCCCC3)cc2C2=CCC(C)(C)CC2)=N1
InChIInChI=1S/C31H37N5O2/c1-30(2)15-11-23(12-16-30)25-21-24(7-8-26(25)35-29(37)27-9-10-28(32-3)34-27)31(13-5-4-6-14-31)38-20-19-36-18-17-33-22-36/h7-8,10-11,17-18,21-22H,4-6,9,12-16,19-20H2,1-2H3,(H,35,37)
InChIKeyMIIKVNJKIBEIRA-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.90
Rot. Bonds8

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (PubChem CID 159575369) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
PubChem CID159575369
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
SMILES[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(OCCn4ccnc4)CCCCC3)cc2C2=CCC(C)(C)CC2)=N1
InChIInChI=1S/C31H37N5O2/c1-30(2)15-11-23(12-16-30)25-21-24(7-8-26(25)35-29(37)27-9-10-28(32-3)34-27)31(13-5-4-6-14-31)38-20-19-36-18-17-33-22-36/h7-8,10-11,17-18,21-22H,4-6,9,12-16,19-20H2,1-2H3,(H,35,37)
InChIKeyMIIKVNJKIBEIRA-UHFFFAOYSA-N
XLogP6.90
TPSA72.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-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

Related Compounds

5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 16755735
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-methyl-1-(2-morpholin-4-yl-ethoxy)-ethyl]-phenyl}-amide
CID 24875263
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24875264
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide
CID 16755727
5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 16755741
5-Cyano-1h-imidazole-2-carboxylic acid [4-[1-(2-dimethylamino-ethoxy)-1-methyl-ethyl]-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide trifluoroacetic acid salt
CID 86615981
(2-imidazol-1-yl-1-phenyl-ethyl) N-(4-isopropylphenyl)carbamate
CID 57379490
N-[4-(cyclopentyloxymethyl)phenyl]-2-imidazol-1-ylacetamide
CID 134220502
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 71693665
5-Cyano-1h-imidazole-2-carboxylic acid [4-[4-(2-dimethylamino-ethoxy)-tetrahydro-pyran-4-yl]-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide trifluoroacetic acid salt
CID 16755740
N-[4-[[4-(4-fluorophenyl)-1-imidazol-1-ylbutan-2-yl]oxymethyl]phenyl]acetamide
CID 20282556
N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide
CID 59777864

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (CID 159575369) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(OCCn4ccnc4)CCCCC3)cc2C2=CCC(C)(C)CC2)=N1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?
The InChIKey is MIIKVNJKIBEIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-30(2)15-11-23(12-16-30)25-21-24(7-8-26(25)35-29(37)27-9-10-28(32-3)34-27)31(13-5-4-6-14-31)38-20-19-36-18-17-33-22-36/h7-8,10-11,17-18,21-22H,4-6,9,12-16,19-20H2,1-2H3,(H,35,37).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 159575369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).