N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide

C29H36N6O3 — CID 130459985

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide (PubChem CID 130459985) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide
• PubChem CID: 130459985
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide
• SMILES: [H]/N=C/c1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(-c2ccc(CN3CCOCC3)cc2)nc1NC(C)C
• InChI: InChI=1S/C29H36N6O3/c1-18(2)32-27-24(15-30)23(28(36)31-16-25-19(3)13-20(4)33-29(25)37)14-26(34-27)22-7-5-21(6-8-22)17-35-9-11-38-12-10-35/h5-8,13-15,18,30H,9-12,16-17H2,1-4H3,(H,31,36)(H,32,34)(H,33,37)/b30-15+
• InChIKey: KKTJRNQOJNLOSX-FJEPWZHXSA-N
• XLogP: 3.63
• TPSA: 123.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.63
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 N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide (CID 130459985) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide.

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

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide is [H]/N=C/c1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(-c2ccc(CN3CCOCC3)cc2)nc1NC(C)C.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide?

The InChIKey is KKTJRNQOJNLOSX-FJEPWZHXSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-18(2)32-27-24(15-30)23(28(36)31-16-25-19(3)13-20(4)33-29(25)37)14-26(34-27)22-7-5-21(6-8-22)17-35-9-11-38-12-10-35/h5-8,13-15,18,30H,9-12,16-17H2,1-4H3,(H,31,36)(H,32,34)(H,33,37)/b30-15+.

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide is sourced from PubChem (CID 130459985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).