(3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid

C29H33ClN2O4 — CID 25114626

IUPAC(3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H33ClN2O4/c1-36-22-8-9-26-23(15-22)28(25(30)16-31-26)27(33)10-7-19-11-12-32(17-24(19)29(34)35)21-13-20(14-21)18-5-3-2-4-6-18/h2-6,8-9,15-16,19-21,24,27,33H,7,10-14,17H2,1H3,(H,34,35)/t19-,20?,21?,24+,27?/m1/s1
InChIKeyODCDHYIGRDDZIS-QLBQJLTJSA-N
MW509.05 g/mol
LogP5.68
Rot. Bonds8

About (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid

(3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid (PubChem CID 25114626) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid
PubChem CID25114626
Molecular FormulaC29H33ClN2O4
Molecular Weight509.05 g/mol
Exact Mass508.21
IUPAC Name(3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H33ClN2O4/c1-36-22-8-9-26-23(15-22)28(25(30)16-31-26)27(33)10-7-19-11-12-32(17-24(19)29(34)35)21-13-20(14-21)18-5-3-2-4-6-18/h2-6,8-9,15-16,19-21,24,27,33H,7,10-14,17H2,1H3,(H,34,35)/t19-,20?,21?,24+,27?/m1/s1
InChIKeyODCDHYIGRDDZIS-QLBQJLTJSA-N
XLogP5.68
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-[3-(5-chloro-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 71614502
(3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 71614696
4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
CID 69362150
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22643893
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347509
(3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70175634
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid
CID 23139364
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394
(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70173522
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 70176619
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 21347350

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid (CID 25114626) is (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid is COc1ccc2ncc(Cl)c(C(O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid?
The InChIKey is ODCDHYIGRDDZIS-QLBQJLTJSA-N. The full InChI is InChI=1S/C29H33ClN2O4/c1-36-22-8-9-26-23(15-22)28(25(30)16-31-26)27(33)10-7-19-11-12-32(17-24(19)29(34)35)21-13-20(14-21)18-5-3-2-4-6-18/h2-6,8-9,15-16,19-21,24,27,33H,7,10-14,17H2,1H3,(H,34,35)/t19-,20?,21?,24+,27?/m1/s1.
What are the key properties of (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid has a molecular weight of 509.05 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-phenylcyclobutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 25114626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).