N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide

C30H29ClN4O4 — CID 171489699

About N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide

N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 171489699) has the molecular formula C30H29ClN4O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 171489699
• Molecular Formula: C30H29ClN4O4
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CN(C)CCO)cn4)c3C)c2Cl)ccc1C=O
• InChI: InChI=1S/C30H29ClN4O4/c1-19-23(24-11-12-32-29(28(24)31)21-8-9-22(18-37)27(15-21)39-3)5-4-6-25(19)34-30(38)26-10-7-20(16-33-26)17-35(2)13-14-36/h4-12,15-16,18,36H,13-14,17H2,1-3H3,(H,34,38)
• InChIKey: NCSSZGOBAWFHDG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide (CID 171489699) is N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CN(C)CCO)cn4)c3C)c2Cl)ccc1C=O.

What is the InChIKey of N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is NCSSZGOBAWFHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O4/c1-19-23(24-11-12-32-29(28(24)31)21-8-9-22(18-37)27(15-21)39-3)5-4-6-25(19)34-30(38)26-10-7-20(16-33-26)17-35(2)13-14-36/h4-12,15-16,18,36H,13-14,17H2,1-3H3,(H,34,38).

What are the key properties of N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide?

N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 545.04 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 171489699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).