4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid

C26H30N4O4 — CID 24826455

IUPAC4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC1(C)CC=C(c2cc(C3(O)CCC(C(=O)O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H30N4O4/c1-25(2)9-5-16(6-10-25)20-13-18(26(34)11-7-17(8-12-26)24(32)33)3-4-21(20)30-23(31)22-28-15-19(14-27)29-22/h3-5,13,15,17,34H,6-12H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyMXJRAJPTNJBXCO-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.59
Rot. Bonds5

About 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 24826455) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID24826455
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC1(C)CC=C(c2cc(C3(O)CCC(C(=O)O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H30N4O4/c1-25(2)9-5-16(6-10-25)20-13-18(26(34)11-7-17(8-12-26)24(32)33)3-4-21(20)30-23(31)22-28-15-19(14-27)29-22/h3-5,13,15,17,34H,6-12H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyMXJRAJPTNJBXCO-UHFFFAOYSA-N
XLogP4.59
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 24826455) is 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid is CC1(C)CC=C(c2cc(C3(O)CCC(C(=O)O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is MXJRAJPTNJBXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-25(2)9-5-16(6-10-25)20-13-18(26(34)11-7-17(8-12-26)24(32)33)3-4-21(20)30-23(31)22-28-15-19(14-27)29-22/h3-5,13,15,17,34H,6-12H2,1-2H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 24826455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).