N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide

C27H28N6O5 — CID 175609544

About N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide

N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide (PubChem CID 175609544) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide
• PubChem CID: 175609544
• Molecular Formula: C27H28N6O5
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.21
• IUPAC Name: N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide
• SMILES: COCCN(C)c1cc(NC(=O)c2cccc3cc(CN4CCCCOC4=O)c(C=O)nc23)ncc1C#N
• InChI: InChI=1S/C27H28N6O5/c1-32(9-11-37-2)23-13-24(29-15-20(23)14-28)31-26(35)21-7-5-6-18-12-19(22(17-34)30-25(18)21)16-33-8-3-4-10-38-27(33)36/h5-7,12-13,15,17H,3-4,8-11,16H2,1-2H3,(H,29,31,35)
• InChIKey: WHPPTNODTFSCIW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 137.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide?

The IUPAC name of N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide (CID 175609544) is N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide.

What is the SMILES notation for N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide?

The canonical SMILES for N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide is COCCN(C)c1cc(NC(=O)c2cccc3cc(CN4CCCCOC4=O)c(C=O)nc23)ncc1C#N.

What is the InChIKey of N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide?

The InChIKey is WHPPTNODTFSCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5/c1-32(9-11-37-2)23-13-24(29-15-20(23)14-28)31-26(35)21-7-5-6-18-12-19(22(17-34)30-25(18)21)16-33-8-3-4-10-38-27(33)36/h5-7,12-13,15,17H,3-4,8-11,16H2,1-2H3,(H,29,31,35).

What are the key properties of N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide?

N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-2-formyl-3-[(2-oxo-1,3-oxazepan-3-yl)methyl]quinoline-8-carboxamide is sourced from PubChem (CID 175609544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).