4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide

C32H41N3O5 — CID 44535657

IUPAC4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)CCC(=O)c4cc(C(C)(C)C)ccc4OC)CC3)c2c1
InChIInChI=1S/C32H41N3O5/c1-32(2,3)21-6-10-30(40-5)26(18-21)28(36)9-11-31(38)34-22-13-16-35(17-14-22)20-29(37)24-12-15-33-27-8-7-23(39-4)19-25(24)27/h6-8,10,12,15,18-19,22,29,37H,9,11,13-14,16-17,20H2,1-5H3,(H,34,38)/t29-/m0/s1
InChIKeyYCNVIESRJGMVDR-LJAQVGFWSA-N
MW547.70 g/mol
LogP4.83
Rot. Bonds10

About 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide

4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide (PubChem CID 44535657) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide
PubChem CID44535657
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Name4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)CCC(=O)c4cc(C(C)(C)C)ccc4OC)CC3)c2c1
InChIInChI=1S/C32H41N3O5/c1-32(2,3)21-6-10-30(40-5)26(18-21)28(36)9-11-31(38)34-22-13-16-35(17-14-22)20-29(37)24-12-15-33-27-8-7-23(39-4)19-25(24)27/h6-8,10,12,15,18-19,22,29,37H,9,11,13-14,16-17,20H2,1-5H3,(H,34,38)/t29-/m0/s1
InChIKeyYCNVIESRJGMVDR-LJAQVGFWSA-N
XLogP4.83
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide?
The IUPAC name of 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide (CID 44535657) is 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide?
The canonical SMILES for 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)CCC(=O)c4cc(C(C)(C)C)ccc4OC)CC3)c2c1.
What is the InChIKey of 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide?
The InChIKey is YCNVIESRJGMVDR-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-32(2,3)21-6-10-30(40-5)26(18-21)28(36)9-11-31(38)34-22-13-16-35(17-14-22)20-29(37)24-12-15-33-27-8-7-23(39-4)19-25(24)27/h6-8,10,12,15,18-19,22,29,37H,9,11,13-14,16-17,20H2,1-5H3,(H,34,38)/t29-/m0/s1.
What are the key properties of 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide?
4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide has a molecular weight of 547.70 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide is sourced from PubChem (CID 44535657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).