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

C33H41N5O3 — CID 130460056

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

3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 130460056) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 130460056
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: [H]/N=C/c1c(NC2CCCC2)cc(-c2ccc(CN3CCOCC3)cc2C)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
• InChI: InChI=1S/C33H41N5O3/c1-21-14-23(3)36-33(40)30(21)19-35-32(39)28-16-25(17-31(29(28)18-34)37-26-6-4-5-7-26)27-9-8-24(15-22(27)2)20-38-10-12-41-13-11-38/h8-9,14-18,26,34,37H,4-7,10-13,19-20H2,1-3H3,(H,35,39)(H,36,40)/b34-18+
• InChIKey: NOZQTMJDOIBJBB-FABQOPTDSA-N
• XLogP: 5.08
• TPSA: 110.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide?

The IUPAC name of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 130460056) is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide.

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

The canonical SMILES for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide is [H]/N=C/c1c(NC2CCCC2)cc(-c2ccc(CN3CCOCC3)cc2C)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-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide?

The InChIKey is NOZQTMJDOIBJBB-FABQOPTDSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-21-14-23(3)36-33(40)30(21)19-35-32(39)28-16-25(17-31(29(28)18-34)37-26-6-4-5-7-26)27-9-8-24(15-22(27)2)20-38-10-12-41-13-11-38/h8-9,14-18,26,34,37H,4-7,10-13,19-20H2,1-3H3,(H,35,39)(H,36,40)/b34-18+.

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

3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 555.72 g/mol, XLogP of 5.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 130460056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).