(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid

C27H36N4O4 — CID 21347579

IUPAC(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCCc4nccn4C)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H36N4O4/c1-30-16-13-29-26(30)5-3-4-14-31-15-11-19(23(18-31)27(33)34)6-9-25(32)21-10-12-28-24-8-7-20(35-2)17-22(21)24/h7-8,10,12-13,16-17,19,23,25,32H,3-6,9,11,14-15,18H2,1-2H3,(H,33,34)/t19-,23+,25-/m1/s1
InChIKeyWCBSILSQYZNWIO-HFRGRHLUSA-N
MW480.61 g/mol
LogP3.84
Rot. Bonds11

About (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid (PubChem CID 21347579) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid
PubChem CID21347579
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCCc4nccn4C)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H36N4O4/c1-30-16-13-29-26(30)5-3-4-14-31-15-11-19(23(18-31)27(33)34)6-9-25(32)21-10-12-28-24-8-7-20(35-2)17-22(21)24/h7-8,10,12-13,16-17,19,23,25,32H,3-6,9,11,14-15,18H2,1-2H3,(H,33,34)/t19-,23+,25-/m1/s1
InChIKeyWCBSILSQYZNWIO-HFRGRHLUSA-N
XLogP3.84
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid
CID 21346729
(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)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70175193
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylimidazol-4-yl)butyl]piperidine-3-carboxylic acid
CID 70174595
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70175897
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylpropyl)piperidine-3-carboxylic acid
CID 70174102
(3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347590
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)propyl]piperidine-3-carboxylic acid
CID 21347678
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid
CID 70172894
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174746
(3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347491
(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172353

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid (CID 21347579) is (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCCc4nccn4C)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid?
The InChIKey is WCBSILSQYZNWIO-HFRGRHLUSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-30-16-13-29-26(30)5-3-4-14-31-15-11-19(23(18-31)27(33)34)6-9-25(32)21-10-12-28-24-8-7-20(35-2)17-22(21)24/h7-8,10,12-13,16-17,19,23,25,32H,3-6,9,11,14-15,18H2,1-2H3,(H,33,34)/t19-,23+,25-/m1/s1.
What are the key properties of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid?
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylimidazol-2-yl)butyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21347579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).