5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

C28H35IN4O5 — CID 166734385

IUPAC5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc([C@]3(O)C[C@@](O)(CO)CC[C@@](I)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H35IN4O5/c1-25(2)7-5-18(6-8-25)21-11-19(3-4-22(21)33-24(36)23-31-13-20(12-30)32-23)28(38)14-26(29,16-34)9-10-27(37,15-28)17-35/h3-5,11,13,34-35,37-38H,6-10,14-17H2,1-2H3,(H,31,32)(H,33,36)/t26-,27+,28+/m0/s1
InChIKeyKQUVXTZQXIWUPN-UPRLRBBYSA-N
MW634.52 g/mol
LogP3.78
Rot. Bonds6

About 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 166734385) has the molecular formula C28H35IN4O5 and a molecular weight of 634.52 g/mol. Its IUPAC name is 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID166734385
Molecular FormulaC28H35IN4O5
Molecular Weight634.52 g/mol
Exact Mass634.17
IUPAC Name5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc([C@]3(O)C[C@@](O)(CO)CC[C@@](I)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H35IN4O5/c1-25(2)7-5-18(6-8-25)21-11-19(3-4-22(21)33-24(36)23-31-13-20(12-30)32-23)28(38)14-26(29,16-34)9-10-27(37,15-28)17-35/h3-5,11,13,34-35,37-38H,6-10,14-17H2,1-2H3,(H,31,32)(H,33,36)/t26-,27+,28+/m0/s1
InChIKeyKQUVXTZQXIWUPN-UPRLRBBYSA-N
XLogP3.78
TPSA162.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.52
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-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

Related Compounds

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 68966823
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 58993733
methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
CID 24874643
S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate
CID 89329861
5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 58994327
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane
CID 143568127
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 134172156
ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
CID 58994583
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 24759398
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 86616012
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 144570247
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1-hydroxycyclopentyl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 58993714

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (CID 166734385) is 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc([C@]3(O)C[C@@](O)(CO)CC[C@@](I)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is KQUVXTZQXIWUPN-UPRLRBBYSA-N. The full InChI is InChI=1S/C28H35IN4O5/c1-25(2)7-5-18(6-8-25)21-11-19(3-4-22(21)33-24(36)23-31-13-20(12-30)32-23)28(38)14-26(29,16-34)9-10-27(37,15-28)17-35/h3-5,11,13,34-35,37-38H,6-10,14-17H2,1-2H3,(H,31,32)(H,33,36)/t26-,27+,28+/m0/s1.
What are the key properties of 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 634.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 166734385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).