(3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C25H32Cl2N4O3 — CID 58170889

About (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 58170889) has the molecular formula C25H32Cl2N4O3 and a molecular weight of 507.46 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 58170889
• Molecular Formula: C25H32Cl2N4O3
• Molecular Weight: 507.46 g/mol
• Exact Mass: 506.19
• IUPAC Name: (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• SMILES: COCCNc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1
• InChI: InChI=1S/C25H32Cl2N4O3/c1-30-9-6-16(12-23(30)32)20-5-7-28-14-21(20)25(33)31(19-3-4-19)15-17-11-18(29-8-10-34-2)13-22(26)24(17)27/h6,9,11-13,19-21,28-29H,3-5,7-8,10,14-15H2,1-2H3/t20?,21-/m0/s1
• InChIKey: RJAJLJQGZUGFPU-LBAQZLPGSA-N
• XLogP: 3.63
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 58170889) is (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCNc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1.

What is the InChIKey of (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The InChIKey is RJAJLJQGZUGFPU-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H32Cl2N4O3/c1-30-9-6-16(12-23(30)32)20-5-7-28-14-21(20)25(33)31(19-3-4-19)15-17-11-18(29-8-10-34-2)13-22(26)24(17)27/h6,9,11-13,19-21,28-29H,3-5,7-8,10,14-15H2,1-2H3/t20?,21-/m0/s1.

What are the key properties of (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

(3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 507.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 58170889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).