3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate

C37H44N2O3 — CID 11387473

IUPAC3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccccc4)C[C@@H]3C(=O)OCCCc3ccccc3)c2c1
InChIInChI=1S/C37H44N2O3/c1-41-33-19-20-36-34(27-33)31(21-23-38-36)17-8-18-32-22-25-39(24-9-15-29-11-4-2-5-12-29)28-35(32)37(40)42-26-10-16-30-13-6-3-7-14-30/h2-7,11-14,19-21,23,27,32,35H,8-10,15-18,22,24-26,28H2,1H3/t32-,35+/m1/s1
InChIKeyPYAGLCQEKBOWIU-LDNVYYCDSA-N
MW564.77 g/mol
LogP7.31
Rot. Bonds14

About 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate

3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate (PubChem CID 11387473) has the molecular formula C37H44N2O3 and a molecular weight of 564.77 g/mol. Its IUPAC name is 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate
PubChem CID11387473
Molecular FormulaC37H44N2O3
Molecular Weight564.77 g/mol
Exact Mass564.34
IUPAC Name3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccccc4)C[C@@H]3C(=O)OCCCc3ccccc3)c2c1
InChIInChI=1S/C37H44N2O3/c1-41-33-19-20-36-34(27-33)31(21-23-38-36)17-8-18-32-22-25-39(24-9-15-29-11-4-2-5-12-29)28-35(32)37(40)42-26-10-16-30-13-6-3-7-14-30/h2-7,11-14,19-21,23,27,32,35H,8-10,15-18,22,24-26,28H2,1H3/t32-,35+/m1/s1
InChIKeyPYAGLCQEKBOWIU-LDNVYYCDSA-N
XLogP7.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate with MolForge

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Related Compounds

3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
3-[(3R,4R)-1-[3-(3-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174637
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid
CID 70175142
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
CID 70174784
2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70172549
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid
CID 70175075
2-[(3R,4R)-1-[4-(4-fluorophenyl)butyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175251
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174330
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid
CID 70172735
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172740

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate?
The IUPAC name of 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate (CID 11387473) is 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate.
What is the SMILES notation for 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate?
The canonical SMILES for 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate is COc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccccc4)C[C@@H]3C(=O)OCCCc3ccccc3)c2c1.
What is the InChIKey of 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate?
The InChIKey is PYAGLCQEKBOWIU-LDNVYYCDSA-N. The full InChI is InChI=1S/C37H44N2O3/c1-41-33-19-20-36-34(27-33)31(21-23-38-36)17-8-18-32-22-25-39(24-9-15-29-11-4-2-5-12-29)28-35(32)37(40)42-26-10-16-30-13-6-3-7-14-30/h2-7,11-14,19-21,23,27,32,35H,8-10,15-18,22,24-26,28H2,1H3/t32-,35+/m1/s1.
What are the key properties of 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate?
3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate has a molecular weight of 564.77 g/mol, XLogP of 7.31, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate is sourced from PubChem (CID 11387473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).