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

C31H40N2O5 — CID 70173957

IUPAC3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid
SMILESCOc1cccc(CCCN2CCC(CC[C@H](O)c3ccnc4ccc(OC)cc34)C(CCC(=O)O)C2)c1
InChIInChI=1S/C31H40N2O5/c1-37-25-7-3-5-22(19-25)6-4-17-33-18-15-23(24(21-33)9-13-31(35)36)8-12-30(34)27-14-16-32-29-11-10-26(38-2)20-28(27)29/h3,5,7,10-11,14,16,19-20,23-24,30,34H,4,6,8-9,12-13,15,17-18,21H2,1-2H3,(H,35,36)/t23?,24?,30-/m0/s1
InChIKeyNVRJYKRYAMRNAY-YFIBMDDPSA-N
MW520.67 g/mol
LogP5.50
Rot. Bonds13

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70173957) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid
PubChem CID70173957
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid
SMILESCOc1cccc(CCCN2CCC(CC[C@H](O)c3ccnc4ccc(OC)cc34)C(CCC(=O)O)C2)c1
InChIInChI=1S/C31H40N2O5/c1-37-25-7-3-5-22(19-25)6-4-17-33-18-15-23(24(21-33)9-13-31(35)36)8-12-30(34)27-14-16-32-29-11-10-26(38-2)20-28(27)29/h3,5,7,10-11,14,16,19-20,23-24,30,34H,4,6,8-9,12-13,15,17-18,21H2,1-2H3,(H,35,36)/t23?,24?,30-/m0/s1
InChIKeyNVRJYKRYAMRNAY-YFIBMDDPSA-N
XLogP5.50
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70177172
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid
CID 70173812
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-[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
3-[(3R,4R)-1-[3-(3-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174637
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70175647
3-[(3S,4R)-1-(2-cyclopropylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175672
3-[1-(2-cyclopropylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175674

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid (CID 70173957) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid is COc1cccc(CCCN2CCC(CC[C@H](O)c3ccnc4ccc(OC)cc34)C(CCC(=O)O)C2)c1.
What is the InChIKey of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid?
The InChIKey is NVRJYKRYAMRNAY-YFIBMDDPSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-37-25-7-3-5-22(19-25)6-4-17-33-18-15-23(24(21-33)9-13-31(35)36)8-12-30(34)27-14-16-32-29-11-10-26(38-2)20-28(27)29/h3,5,7,10-11,14,16,19-20,23-24,30,34H,4,6,8-9,12-13,15,17-18,21H2,1-2H3,(H,35,36)/t23?,24?,30-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid?
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 520.67 g/mol, XLogP of 5.50, 13 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-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70173957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).