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

C28H33ClN2O3 — CID 70101697

IUPAC3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate
SMILESCOc1ccc2nccc([C@H](Cl)CC[C@@H]3CCNC[C@@H]3C(=O)OCCCc3ccccc3)c2c1
InChIInChI=1S/C28H33ClN2O3/c1-33-22-10-12-27-24(18-22)23(14-16-31-27)26(29)11-9-21-13-15-30-19-25(21)28(32)34-17-5-8-20-6-3-2-4-7-20/h2-4,6-7,10,12,14,16,18,21,25-26,30H,5,8-9,11,13,15,17,19H2,1H3/t21-,25+,26-/m1/s1
InChIKeyDBYROCAEVWPHNP-QGUKFAFCSA-N
MW481.04 g/mol
LogP5.71
Rot. Bonds10

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

3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate (PubChem CID 70101697) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is 3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate
PubChem CID70101697
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate
SMILESCOc1ccc2nccc([C@H](Cl)CC[C@@H]3CCNC[C@@H]3C(=O)OCCCc3ccccc3)c2c1
InChIInChI=1S/C28H33ClN2O3/c1-33-22-10-12-27-24(18-22)23(14-16-31-27)26(29)11-9-21-13-15-30-19-25(21)28(32)34-17-5-8-20-6-3-2-4-7-20/h2-4,6-7,10,12,14,16,18,21,25-26,30H,5,8-9,11,13,15,17,19H2,1H3/t21-,25+,26-/m1/s1
InChIKeyDBYROCAEVWPHNP-QGUKFAFCSA-N
XLogP5.71
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate
CID 11387473
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 70176701
(3R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 70178018
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid
CID 70175268
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid
CID 70173460
(1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine
CID 10180321
(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172353
4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
CID 69362150
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 21347023
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 70174053
(1R)-3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride
CID 3068229
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate?
The IUPAC name of 3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate (CID 70101697) is 3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate.
What is the SMILES notation for 3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate?
The canonical SMILES for 3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate is COc1ccc2nccc([C@H](Cl)CC[C@@H]3CCNC[C@@H]3C(=O)OCCCc3ccccc3)c2c1.
What is the InChIKey of 3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate?
The InChIKey is DBYROCAEVWPHNP-QGUKFAFCSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-33-22-10-12-27-24(18-22)23(14-16-31-27)26(29)11-9-21-13-15-30-19-25(21)28(32)34-17-5-8-20-6-3-2-4-7-20/h2-4,6-7,10,12,14,16,18,21,25-26,30H,5,8-9,11,13,15,17,19H2,1H3/t21-,25+,26-/m1/s1.
What are the key properties of 3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate?
3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate has a molecular weight of 481.04 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (3R,4R)-4-[(3R)-3-chloro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 70101697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).