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

C29H40ClN5O3 — CID 138554768

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

2-[[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]-hydroxymethyl]amino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide (PubChem CID 138554768) has the molecular formula C29H40ClN5O3 and a molecular weight of 542.12 g/mol. Its IUPAC name is 2-[[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]-hydroxymethyl]amino]-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]-hydroxymethyl]amino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide
• PubChem CID: 138554768
• Molecular Formula: C29H40ClN5O3
• Molecular Weight: 542.12 g/mol
• Exact Mass: 541.28
• IUPAC Name: 2-[[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]-hydroxymethyl]amino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)NCC(C)C)cc(NC(O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
• InChI: InChI=1S/C29H40ClN5O3/c1-18(2)16-31-28(37)22-14-20(4)32-26(15-22)33-29(38)25-7-8-27(36)35(25)23-9-11-34(12-10-23)17-21-5-6-24(30)19(3)13-21/h5-6,13-15,18,23,25,29,38H,7-12,16-17H2,1-4H3,(H,31,37)(H,32,33)/t25-,29?/m1/s1
• InChIKey: DIXUFHHADJQKHJ-MIJJZIGMSA-N
• XLogP: 4.12
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.12
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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]-hydroxymethyl]amino]-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]-hydroxymethyl]amino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide (CID 138554768) is 2-[[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]-hydroxymethyl]amino]-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]-hydroxymethyl]amino]-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]-hydroxymethyl]amino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide is Cc1cc(C(=O)NCC(C)C)cc(NC(O)[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]-hydroxymethyl]amino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide?

The InChIKey is DIXUFHHADJQKHJ-MIJJZIGMSA-N. The full InChI is InChI=1S/C29H40ClN5O3/c1-18(2)16-31-28(37)22-14-20(4)32-26(15-22)33-29(38)25-7-8-27(36)35(25)23-9-11-34(12-10-23)17-21-5-6-24(30)19(3)13-21/h5-6,13-15,18,23,25,29,38H,7-12,16-17H2,1-4H3,(H,31,37)(H,32,33)/t25-,29?/m1/s1.

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

2-[[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]-hydroxymethyl]amino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide has a molecular weight of 542.12 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 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]-hydroxymethyl]amino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide is sourced from PubChem (CID 138554768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).