2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile

C28H36N4O3 — CID 148957422

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N4O3/c1-26(2)10-8-18(9-11-26)24-19(12-23(34)25-30-16-21(15-29)31-25)6-7-22(32-24)20-13-27(3,4)35-28(5,14-20)17-33/h6-8,16,20,33H,9-14,17H2,1-5H3,(H,30,31)
InChIKeyPRDHLQNAPYYCGI-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.12
Rot. Bonds6

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 148957422) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID148957422
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N4O3/c1-26(2)10-8-18(9-11-26)24-19(12-23(34)25-30-16-21(15-29)31-25)6-7-22(32-24)20-13-27(3,4)35-28(5,14-20)17-33/h6-8,16,20,33H,9-14,17H2,1-5H3,(H,30,31)
InChIKeyPRDHLQNAPYYCGI-UHFFFAOYSA-N
XLogP5.12
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

Edicotinib
CID 25230468
N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
CID 42610739
5-cyano-N-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666548
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-6-(4-hydroxy-tetrahydro-pyran-4-yl)-pyridin-3-yl]-amide
CID 24874774
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 24874775
5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 42610735
5-cyano-N-[2-(cyclohexen-1-yl)-6-[(1S,5R,6S,7R)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666482
Zze7Y6QA4R
CID 86271513
GD9M8H3V6H
CID 86271514
(2R,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271606
(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271607
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271697

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile (CID 148957422) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is PRDHLQNAPYYCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-26(2)10-8-18(9-11-26)24-19(12-23(34)25-30-16-21(15-29)31-25)6-7-22(32-24)20-13-27(3,4)35-28(5,14-20)17-33/h6-8,16,20,33H,9-14,17H2,1-5H3,(H,30,31).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 476.62 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 148957422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).