2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide

C₃₀H₄₂ClN₅O₃ — CID 130318362

About 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide (PubChem CID 130318362) has the molecular formula C₃₀H₄₂ClN₅O₃ and a molecular weight of 556.15 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide
• PubChem CID: 130318362
• Molecular Formula: C₃₀H₄₂ClN₅O₃
• Molecular Weight: 556.15 g/mol
• Exact Mass: 555.30
• IUPAC Name: 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)NCC(C)C)cc(NCOC[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
• InChI: InChI=1S/C30H42ClN5O3/c1-20(2)16-32-30(38)24-14-22(4)34-28(15-24)33-19-39-18-26-6-8-29(37)36(26)25-9-11-35(12-10-25)17-23-5-7-27(31)21(3)13-23/h5,7,13-15,20,25-26H,6,8-12,16-19H2,1-4H3,(H,32,38)(H,33,34)/t26-/m1/s1
• InChIKey: BDXWHMAFJFSPIR-AREMUKBSSA-N
• XLogP: 4.78
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.15
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
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-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide?

The IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide (CID 130318362) is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide.

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

The canonical SMILES for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide is Cc1cc(C(=O)NCC(C)C)cc(NCOC[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.

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

The InChIKey is BDXWHMAFJFSPIR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H42ClN5O3/c1-20(2)16-32-30(38)24-14-22(4)34-28(15-24)33-19-39-18-26-6-8-29(37)36(26)25-9-11-35(12-10-25)17-23-5-7-27(31)21(3)13-23/h5,7,13-15,20,25-26H,6,8-12,16-19H2,1-4H3,(H,32,38)(H,33,34)/t26-/m1/s1.

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

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide has a molecular weight of 556.15 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]methoxymethylamino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide is sourced from PubChem (CID 130318362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130318362 — identifiers, structure, computed properties (public domain)

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