3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide

C31H38N6O3 — CID 130460281

About 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide

3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide (PubChem CID 130460281) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
• PubChem CID: 130460281
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
• SMILES: [H]/N=C/c1c(NC2CCCC2)cc(-c2ccc(CN3CCOCC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
• InChI: InChI=1S/C31H38N6O3/c1-20-13-21(2)35-31(39)28(20)18-34-30(38)26-14-23(15-29(27(26)16-32)36-24-5-3-4-6-24)22-7-8-25(33-17-22)19-37-9-11-40-12-10-37/h7-8,13-17,24,32,36H,3-6,9-12,18-19H2,1-2H3,(H,34,38)(H,35,39)/b32-16+
• InChIKey: HDFDFTIMQDEUEO-KPGMTVGESA-N
• XLogP: 4.17
• TPSA: 123.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?

The IUPAC name of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide (CID 130460281) is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?

The canonical SMILES for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide is [H]/N=C/c1c(NC2CCCC2)cc(-c2ccc(CN3CCOCC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?

The InChIKey is HDFDFTIMQDEUEO-KPGMTVGESA-N. The full InChI is InChI=1S/C31H38N6O3/c1-20-13-21(2)35-31(39)28(20)18-34-30(38)26-14-23(15-29(27(26)16-32)36-24-5-3-4-6-24)22-7-8-25(33-17-22)19-37-9-11-40-12-10-37/h7-8,13-17,24,32,36H,3-6,9-12,18-19H2,1-2H3,(H,34,38)(H,35,39)/b32-16+.

What are the key properties of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?

3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide has a molecular weight of 542.68 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 130460281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).