2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid

C30H30N2O4 — CID 58064559

IUPAC2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)C(=O)CCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C30H30N2O4/c33-28-16-17-32(30(36)31-25-4-2-1-3-5-25)27-15-14-24(19-26(27)28)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-29(34)35/h1-5,10-15,19-21H,6-9,16-18H2,(H,31,36)(H,34,35)
InChIKeySBFIOFJRABRPLA-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.73
Rot. Bonds5

About 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064559) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064559
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)C(=O)CCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C30H30N2O4/c33-28-16-17-32(30(36)31-25-4-2-1-3-5-25)27-15-14-24(19-26(27)28)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-29(34)35/h1-5,10-15,19-21H,6-9,16-18H2,(H,31,36)(H,34,35)
InChIKeySBFIOFJRABRPLA-UHFFFAOYSA-N
XLogP6.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10458468
(3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647506
(3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647674
3-(4-{2-Oxo-3-[4-(3-o-tolyl-ureido)phenyl]-2H-pyridin-1-ylmethyl}phenyl)-propionic acid
CID 9848051
3-(3-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 9982665
(3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10255237
(3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647511
(3S)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647513
2-(4-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)acetic acid
CID 23647522
(S)-2-cyclohexyl-2-(2-(3-(2,6-diethylphenyl)ureido)-2-naphthamido)acetic acid
CID 44560949
(2S)-cyclohexyl[(3-{[(mesitylamino)carbonyl]amino}-2-naphthoyl)amino]ethanoic acid
CID 44571381
(4-Oxocyclohexyl)({[3-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)-2-naphthalenyl]carbonyl}amino)acetic acid
CID 44571525

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid (CID 58064559) is 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)C(=O)CCN4C(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is SBFIOFJRABRPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c33-28-16-17-32(30(36)31-25-4-2-1-3-5-25)27-15-14-24(19-26(27)28)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-29(34)35/h1-5,10-15,19-21H,6-9,16-18H2,(H,31,36)(H,34,35).
What are the key properties of 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).