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

C36H44N6O3 — CID 146304591

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

1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropylamino)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 146304591) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is 1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropylamino)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-ylpropylamino)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 146304591
• Molecular Formula: C36H44N6O3
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.35
• IUPAC Name: 1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropylamino)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(NCCCN2CCOCC2)cccc1-c1cccc(Nc2nccc3cc(CN4CCCCC4C(=O)O)cnc23)c1C
• InChI: InChI=1S/C36H44N6O3/c1-25-29(8-5-10-31(25)37-14-7-16-41-18-20-45-21-19-41)30-9-6-11-32(26(30)2)40-35-34-28(13-15-38-35)22-27(23-39-34)24-42-17-4-3-12-33(42)36(43)44/h5-6,8-11,13,15,22-23,33,37H,3-4,7,12,14,16-21,24H2,1-2H3,(H,38,40)(H,43,44)
• InChIKey: RQCRWOKUOCMASI-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
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-ylpropylamino)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-ylpropylamino)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (CID 146304591) is 1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropylamino)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-ylpropylamino)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-ylpropylamino)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid is Cc1c(NCCCN2CCOCC2)cccc1-c1cccc(Nc2nccc3cc(CN4CCCCC4C(=O)O)cnc23)c1C.

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

The InChIKey is RQCRWOKUOCMASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-25-29(8-5-10-31(25)37-14-7-16-41-18-20-45-21-19-41)30-9-6-11-32(26(30)2)40-35-34-28(13-15-38-35)22-27(23-39-34)24-42-17-4-3-12-33(42)36(43)44/h5-6,8-11,13,15,22-23,33,37H,3-4,7,12,14,16-21,24H2,1-2H3,(H,38,40)(H,43,44).

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

1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropylamino)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 608.79 g/mol, XLogP of 6.23, 11 rotatable bonds, 3 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-ylpropylamino)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146304591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).