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

C37H43N5O3 — CID 146304538

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

1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 146304538) has the molecular formula C37H43N5O3 and a molecular weight of 605.78 g/mol. Its IUPAC name is 1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 146304538
• Molecular Formula: C37H43N5O3
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.34
• IUPAC Name: 1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(/C=C/CCN2CCOCC2)cccc1-c1cccc(Nc2nccc3cc(CN4CCCCC4C(=O)O)cnc23)c1C
• InChI: InChI=1S/C37H43N5O3/c1-26-29(9-3-5-17-41-19-21-45-22-20-41)10-7-11-31(26)32-12-8-13-33(27(32)2)40-36-35-30(15-16-38-36)23-28(24-39-35)25-42-18-6-4-14-34(42)37(43)44/h3,7-13,15-16,23-24,34H,4-6,14,17-22,25H2,1-2H3,(H,38,40)(H,43,44)/b9-3+
• InChIKey: VFNMVRASFXHOGQ-YCRREMRBSA-N
• XLogP: 6.83
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (CID 146304538) is 1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]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-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid is Cc1c(/C=C/CCN2CCOCC2)cccc1-c1cccc(Nc2nccc3cc(CN4CCCCC4C(=O)O)cnc23)c1C.

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

The InChIKey is VFNMVRASFXHOGQ-YCRREMRBSA-N. The full InChI is InChI=1S/C37H43N5O3/c1-26-29(9-3-5-17-41-19-21-45-22-20-41)10-7-11-31(26)32-12-8-13-33(27(32)2)40-36-35-30(15-16-38-36)23-28(24-39-35)25-42-18-6-4-14-34(42)37(43)44/h3,7-13,15-16,23-24,34H,4-6,14,17-22,25H2,1-2H3,(H,38,40)(H,43,44)/b9-3+.

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

1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 605.78 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146304538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).