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

C36H43N5O4 — CID 146304467

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

1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 146304467) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is 1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 146304467
• Molecular Formula: C36H43N5O4
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: 1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(Nc2nccc3cc(CN4CCCCC4C(=O)O)cnc23)cccc1-c1cccc(OCCCN2CCOCC2)c1C
• InChI: InChI=1S/C36H43N5O4/c1-25-29(30-9-6-12-33(26(30)2)45-19-7-15-40-17-20-44-21-18-40)8-5-10-31(25)39-35-34-28(13-14-37-35)22-27(23-38-34)24-41-16-4-3-11-32(41)36(42)43/h5-6,8-10,12-14,22-23,32H,3-4,7,11,15-21,24H2,1-2H3,(H,37,39)(H,42,43)
• InChIKey: ANTRUCNYJGAXAK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (CID 146304467) is 1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid.

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

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

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

The InChIKey is ANTRUCNYJGAXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-25-29(30-9-6-12-33(26(30)2)45-19-7-15-40-17-20-44-21-18-40)8-5-10-31(25)39-35-34-28(13-14-37-35)22-27(23-38-34)24-41-16-4-3-11-32(41)36(42)43/h5-6,8-10,12-14,22-23,32H,3-4,7,11,15-21,24H2,1-2H3,(H,37,39)(H,42,43).

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

1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 609.77 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146304467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).