2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide

C29H40ClN5O3 — CID 123469265

About 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide

2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide (PubChem CID 123469265) has the molecular formula C29H40ClN5O3 and a molecular weight of 542.12 g/mol. Its IUPAC name is 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide
• PubChem CID: 123469265
• Molecular Formula: C29H40ClN5O3
• Molecular Weight: 542.12 g/mol
• Exact Mass: 541.28
• IUPAC Name: 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide
• SMILES: CCc1cc(C(=O)N(C)C)cc(NCOCC2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
• InChI: InChI=1S/C29H40ClN5O3/c1-5-23-15-22(29(37)33(3)4)16-27(32-23)31-19-38-18-25-7-9-28(36)35(25)24-10-12-34(13-11-24)17-21-6-8-26(30)20(2)14-21/h6,8,14-16,24-25H,5,7,9-13,17-19H2,1-4H3,(H,31,32)
• InChIKey: VMYWLMKXSHAWJW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.12
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide?

The IUPAC name of 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide (CID 123469265) is 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide.

What is the SMILES notation for 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide?

The canonical SMILES for 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide is CCc1cc(C(=O)N(C)C)cc(NCOCC2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.

What is the InChIKey of 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide?

The InChIKey is VMYWLMKXSHAWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN5O3/c1-5-23-15-22(29(37)33(3)4)16-27(32-23)31-19-38-18-25-7-9-28(36)35(25)24-10-12-34(13-11-24)17-21-6-8-26(30)20(2)14-21/h6,8,14-16,24-25H,5,7,9-13,17-19H2,1-4H3,(H,31,32).

What are the key properties of 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide?

2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide has a molecular weight of 542.12 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 123469265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).