(2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid

C30H27BrClFN2O4 — CID 122576225

IUPAC(2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C1(O)CCN(C(=O)O)[C@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C30H27BrClFN2O4/c1-17-13-22(33)8-9-23(17)26-16-30(38,11-12-35(26)29(36)37)27(18-3-6-21(32)7-4-18)24-15-19-14-20(31)5-10-25(19)34-28(24)39-2/h3-10,13-15,26-27,38H,11-12,16H2,1-2H3,(H,36,37)/t26-,27?,30?/m0/s1
InChIKeyFTEQZQMEMXNMHK-WSEDSVFCSA-N
MW613.91 g/mol
LogP7.48
Rot. Bonds5

About (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid

(2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 122576225) has the molecular formula C30H27BrClFN2O4 and a molecular weight of 613.91 g/mol. Its IUPAC name is (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid
PubChem CID122576225
Molecular FormulaC30H27BrClFN2O4
Molecular Weight613.91 g/mol
Exact Mass612.08
IUPAC Name(2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C1(O)CCN(C(=O)O)[C@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C30H27BrClFN2O4/c1-17-13-22(33)8-9-23(17)26-16-30(38,11-12-35(26)29(36)37)27(18-3-6-21(32)7-4-18)24-15-19-14-20(31)5-10-25(19)34-28(24)39-2/h3-10,13-15,26-27,38H,11-12,16H2,1-2H3,(H,36,37)/t26-,27?,30?/m0/s1
InChIKeyFTEQZQMEMXNMHK-WSEDSVFCSA-N
XLogP7.48
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.91
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid (CID 122576225) is (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid is COc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C1(O)CCN(C(=O)O)[C@H](c2ccc(F)cc2C)C1.
What is the InChIKey of (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is FTEQZQMEMXNMHK-WSEDSVFCSA-N. The full InChI is InChI=1S/C30H27BrClFN2O4/c1-17-13-22(33)8-9-23(17)26-16-30(38,11-12-35(26)29(36)37)27(18-3-6-21(32)7-4-18)24-15-19-14-20(31)5-10-25(19)34-28(24)39-2/h3-10,13-15,26-27,38H,11-12,16H2,1-2H3,(H,36,37)/t26-,27?,30?/m0/s1.
What are the key properties of (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid?
(2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 613.91 g/mol, XLogP of 7.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 122576225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).