3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide

C31H31N3O4 — CID 44535916

IUPAC3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cccc(C(=O)c5ccccc5)c4)CC3)c2c1
InChIInChI=1S/C31H31N3O4/c1-38-25-10-11-28-27(19-25)26(12-15-32-28)29(35)20-34-16-13-24(14-17-34)33-31(37)23-9-5-8-22(18-23)30(36)21-6-3-2-4-7-21/h2-12,15,18-19,24,29,35H,13-14,16-17,20H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyOLXPCLPVEYZTDO-LJAQVGFWSA-N
MW509.61 g/mol
LogP4.40
Rot. Bonds8

About 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide

3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 44535916) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID44535916
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cccc(C(=O)c5ccccc5)c4)CC3)c2c1
InChIInChI=1S/C31H31N3O4/c1-38-25-10-11-28-27(19-25)26(12-15-32-28)29(35)20-34-16-13-24(14-17-34)33-31(37)23-9-5-8-22(18-23)30(36)21-6-3-2-4-7-21/h2-12,15,18-19,24,29,35H,13-14,16-17,20H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyOLXPCLPVEYZTDO-LJAQVGFWSA-N
XLogP4.40
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 44535916) is 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cccc(C(=O)c5ccccc5)c4)CC3)c2c1.
What is the InChIKey of 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is OLXPCLPVEYZTDO-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-38-25-10-11-28-27(19-25)26(12-15-32-28)29(35)20-34-16-13-24(14-17-34)33-31(37)23-9-5-8-22(18-23)30(36)21-6-3-2-4-7-21/h2-12,15,18-19,24,29,35H,13-14,16-17,20H2,1H3,(H,33,37)/t29-/m0/s1.
What are the key properties of 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 509.61 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 44535916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).