N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide

C29H29ClN4O3 — CID 175513004

About N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide

N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide (PubChem CID 175513004) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide
• PubChem CID: 175513004
• Molecular Formula: C29H29ClN4O3
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.19
• IUPAC Name: N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(C)cn4)c3C)c2Cl)ccc1CNCCO
• InChI: InChI=1S/C29H29ClN4O3/c1-18-7-10-25(33-16-18)29(36)34-24-6-4-5-22(19(24)2)23-11-12-32-28(27(23)30)20-8-9-21(17-31-13-14-35)26(15-20)37-3/h4-12,15-16,31,35H,13-14,17H2,1-3H3,(H,34,36)
• InChIKey: WZLVTSZFEGAEOV-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide?

The IUPAC name of N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide (CID 175513004) is N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(C)cn4)c3C)c2Cl)ccc1CNCCO.

What is the InChIKey of N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide?

The InChIKey is WZLVTSZFEGAEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-18-7-10-25(33-16-18)29(36)34-24-6-4-5-22(19(24)2)23-11-12-32-28(27(23)30)20-8-9-21(17-31-13-14-35)26(15-20)37-3/h4-12,15-16,31,35H,13-14,17H2,1-3H3,(H,34,36).

What are the key properties of N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide?

N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide is sourced from PubChem (CID 175513004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).