1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid

C36H40N6O4 — CID 146304581

About 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid

1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 146304581) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 146304581
• Molecular Formula: C36H40N6O4
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.31
• IUPAC Name: 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(Nc2nccc3cc(CN4CCCCC4C(=O)O)cnc23)cccc1-c1cccc(OCCCN2CCOCC2)c1C#N
• InChI: InChI=1S/C36H40N6O4/c1-25-28(29-8-5-11-33(30(29)22-37)46-18-6-14-41-16-19-45-20-17-41)7-4-9-31(25)40-35-34-27(12-13-38-35)21-26(23-39-34)24-42-15-3-2-10-32(42)36(43)44/h4-5,7-9,11-13,21,23,32H,2-3,6,10,14-20,24H2,1H3,(H,38,40)(H,43,44)
• InChIKey: YHXHFCNMNIMFNY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 123.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (CID 146304581) is 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CCCCC4C(=O)O)cnc23)cccc1-c1cccc(OCCCN2CCOCC2)c1C#N.

What is the InChIKey of 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid?

The InChIKey is YHXHFCNMNIMFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O4/c1-25-28(29-8-5-11-33(30(29)22-37)46-18-6-14-41-16-19-45-20-17-41)7-4-9-31(25)40-35-34-27(12-13-38-35)21-26(23-39-34)24-42-15-3-2-10-32(42)36(43)44/h4-5,7-9,11-13,21,23,32H,2-3,6,10,14-20,24H2,1H3,(H,38,40)(H,43,44).

What are the key properties of 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid?

1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 620.75 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146304581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).