N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

C31H38ClN5O4 — CID 89036334

About N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 89036334) has the molecular formula C31H38ClN5O4 and a molecular weight of 580.13 g/mol. Its IUPAC name is N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 89036334
• Molecular Formula: C31H38ClN5O4
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.26
• IUPAC Name: N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(O)c(O)c2)CC1
• InChI: InChI=1S/C31H38ClN5O4/c1-20-17-28(32)34-22(3)29(20)30(40)33-14-11-21(2)36-15-12-25(13-16-36)37(19-23-7-5-4-6-8-23)31(41)35-24-9-10-26(38)27(39)18-24/h4-10,17-18,21,25,38-39H,11-16,19H2,1-3H3,(H,33,40)(H,35,41)/t21-/m1/s1
• InChIKey: QSZDVETWEFOGCX-OAQYLSRUSA-N
• XLogP: 5.47
• TPSA: 118.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (CID 89036334) is N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(O)c(O)c2)CC1.

What is the InChIKey of N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is QSZDVETWEFOGCX-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H38ClN5O4/c1-20-17-28(32)34-22(3)29(20)30(40)33-14-11-21(2)36-15-12-25(13-16-36)37(19-23-7-5-4-6-8-23)31(41)35-24-9-10-26(38)27(39)18-24/h4-10,17-18,21,25,38-39H,11-16,19H2,1-3H3,(H,33,40)(H,35,41)/t21-/m1/s1.

What are the key properties of N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 580.13 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[4-[benzyl-[(3,4-dihydroxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 89036334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).