N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide

C36H43N5O5 — CID 135280530

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide (PubChem CID 135280530) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide
• PubChem CID: 135280530
• Molecular Formula: C36H43N5O5
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.33
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide
• SMILES: C=CC(=O)N1CCC(N(CC)c2cc(-c3cccc(C(=O)N4CCOCC4)c3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)C1
• InChI: InChI=1S/C36H43N5O5/c1-6-33(42)40-12-11-29(22-40)41(7-2)32-20-28(26-9-8-10-27(18-26)36(45)39-13-15-46-16-14-39)19-30(25(32)5)34(43)37-21-31-23(3)17-24(4)38-35(31)44/h6,8-10,17-20,29H,1,7,11-16,21-22H2,2-5H3,(H,37,43)(H,38,44)
• InChIKey: BLXGBNSXWWOOSK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_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-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide (CID 135280530) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide is C=CC(=O)N1CCC(N(CC)c2cc(-c3cccc(C(=O)N4CCOCC4)c3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)C1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide?

The InChIKey is BLXGBNSXWWOOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O5/c1-6-33(42)40-12-11-29(22-40)41(7-2)32-20-28(26-9-8-10-27(18-26)36(45)39-13-15-46-16-14-39)19-30(25(32)5)34(43)37-21-31-23(3)17-24(4)38-35(31)44/h6,8-10,17-20,29H,1,7,11-16,21-22H2,2-5H3,(H,37,43)(H,38,44).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide has a molecular weight of 625.77 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 135280530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).