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

C30H38N6O4 — CID 24874604

IUPAC2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid
SMILESCC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C30H38N6O4/c1-29(2)7-5-21(6-8-29)24-17-22(3-4-25(24)34-28(39)27-32-19-23(18-31)33-27)30(9-15-40-16-10-30)36-13-11-35(12-14-36)20-26(37)38/h3-5,17,19H,6-16,20H2,1-2H3,(H,32,33)(H,34,39)(H,37,38)
InChIKeyYSKUMQMCJFHKJG-UHFFFAOYSA-N
MW546.67 g/mol
LogP3.84
Rot. Bonds7

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

2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid (PubChem CID 24874604) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid
PubChem CID24874604
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid
SMILESCC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C30H38N6O4/c1-29(2)7-5-21(6-8-29)24-17-22(3-4-25(24)34-28(39)27-32-19-23(18-31)33-27)30(9-15-40-16-10-30)36-13-11-35(12-14-36)20-26(37)38/h3-5,17,19H,6-16,20H2,1-2H3,(H,32,33)(H,34,39)(H,37,38)
InChIKeyYSKUMQMCJFHKJG-UHFFFAOYSA-N
XLogP3.84
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid (CID 24874604) is 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid is CC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is YSKUMQMCJFHKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-29(2)7-5-21(6-8-29)24-17-22(3-4-25(24)34-28(39)27-32-19-23(18-31)33-27)30(9-15-40-16-10-30)36-13-11-35(12-14-36)20-26(37)38/h3-5,17,19H,6-16,20H2,1-2H3,(H,32,33)(H,34,39)(H,37,38).
What are the key properties of 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 546.67 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 24874604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).