3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid

C29H37N3O4 — CID 70177172

IUPAC3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4cccnc4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C29H37N3O4/c1-36-24-8-9-27-26(18-24)25(12-15-31-27)28(33)10-6-22-13-17-32(20-23(22)7-11-29(34)35)16-3-5-21-4-2-14-30-19-21/h2,4,8-9,12,14-15,18-19,22-23,28,33H,3,5-7,10-11,13,16-17,20H2,1H3,(H,34,35)/t22?,23?,28-/m0/s1
InChIKeyXZYHXRONNRCKOJ-BSYJTBJZSA-N
MW491.63 g/mol
LogP4.89
Rot. Bonds12

About 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 70177172) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid
PubChem CID70177172
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4cccnc4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C29H37N3O4/c1-36-24-8-9-27-26(18-24)25(12-15-31-27)28(33)10-6-22-13-17-32(20-23(22)7-11-29(34)35)16-3-5-21-4-2-14-30-19-21/h2,4,8-9,12,14-15,18-19,22-23,28,33H,3,5-7,10-11,13,16-17,20H2,1H3,(H,34,35)/t22?,23?,28-/m0/s1
InChIKeyXZYHXRONNRCKOJ-BSYJTBJZSA-N
XLogP4.89
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70173957
3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid
CID 139999808
3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid
CID 139999674
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid
CID 70176457
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70175581
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70175647
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70177281
3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70173436
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid
CID 70173812
2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid
CID 21347560
3-[1-(2-cyclopropylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175674
3-[(3S,4R)-1-(2-cyclopropylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175672

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid (CID 70177172) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4cccnc4)CC3CCC(=O)O)c2c1.
What is the InChIKey of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid?
The InChIKey is XZYHXRONNRCKOJ-BSYJTBJZSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-36-24-8-9-27-26(18-24)25(12-15-31-27)28(33)10-6-22-13-17-32(20-23(22)7-11-29(34)35)16-3-5-21-4-2-14-30-19-21/h2,4,8-9,12,14-15,18-19,22-23,28,33H,3,5-7,10-11,13,16-17,20H2,1H3,(H,34,35)/t22?,23?,28-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid?
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 491.63 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70177172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).