1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide

C33H41N3O4 — CID 134209715

IUPAC1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide
SMILESCc1cccc(-c2cc(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cc2C(=O)N(C)C(C)C)c1
InChIInChI=1S/C33H41N3O4/c1-23(2)34(5)32(39)29-21-36(31(38)20-28(29)27-13-9-10-24(3)18-27)22-33(40)14-16-35(17-15-33)30(37)19-25(4)26-11-7-6-8-12-26/h6-13,18,20-21,23,25,40H,14-17,19,22H2,1-5H3/t25-/m1/s1
InChIKeyINBOFXODFCGVCP-RUZDIDTESA-N
MW543.71 g/mol
LogP4.85
Rot. Bonds8

About 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide

1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 134209715) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide
PubChem CID134209715
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide
SMILESCc1cccc(-c2cc(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cc2C(=O)N(C)C(C)C)c1
InChIInChI=1S/C33H41N3O4/c1-23(2)34(5)32(39)29-21-36(31(38)20-28(29)27-13-9-10-24(3)18-27)22-33(40)14-16-35(17-15-33)30(37)19-25(4)26-11-7-6-8-12-26/h6-13,18,20-21,23,25,40H,14-17,19,22H2,1-5H3/t25-/m1/s1
InChIKeyINBOFXODFCGVCP-RUZDIDTESA-N
XLogP4.85
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide (CID 134209715) is 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide is Cc1cccc(-c2cc(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cc2C(=O)N(C)C(C)C)c1.
What is the InChIKey of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is INBOFXODFCGVCP-RUZDIDTESA-N. The full InChI is InChI=1S/C33H41N3O4/c1-23(2)34(5)32(39)29-21-36(31(38)20-28(29)27-13-9-10-24(3)18-27)22-33(40)14-16-35(17-15-33)30(37)19-25(4)26-11-7-6-8-12-26/h6-13,18,20-21,23,25,40H,14-17,19,22H2,1-5H3/t25-/m1/s1.
What are the key properties of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide?
1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 543.71 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-N-methyl-4-(3-methylphenyl)-6-oxo-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 134209715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).