3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid

C22H27N5O3 — CID 147051117

About 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid

3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid (PubChem CID 147051117) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid
• PubChem CID: 147051117
• Molecular Formula: C22H27N5O3
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.21
• IUPAC Name: 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid
• SMILES: NC(=C/C=N/C(CC(=O)O)c1ccc(=O)[nH]c1)CCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C22H27N5O3/c23-17(4-1-5-18-8-6-15-3-2-11-25-22(15)27-18)10-12-24-19(13-21(29)30)16-7-9-20(28)26-14-16/h6-10,12,14,19H,1-5,11,13,23H2,(H,25,27)(H,26,28)(H,29,30)/b17-10?,24-12+
• InChIKey: RILJNOJDBAPWJF-LKYMLJFYSA-N
• XLogP: 2.58
• TPSA: 133.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid?

The IUPAC name of 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid (CID 147051117) is 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid.

What is the SMILES notation for 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid?

The canonical SMILES for 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid is NC(=C/C=N/C(CC(=O)O)c1ccc(=O)[nH]c1)CCCc1ccc2c(n1)NCCC2.

What is the InChIKey of 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid?

The InChIKey is RILJNOJDBAPWJF-LKYMLJFYSA-N. The full InChI is InChI=1S/C22H27N5O3/c23-17(4-1-5-18-8-6-15-3-2-11-25-22(15)27-18)10-12-24-19(13-21(29)30)16-7-9-20(28)26-14-16/h6-10,12,14,19H,1-5,11,13,23H2,(H,25,27)(H,26,28)(H,29,30)/b17-10?,24-12+.

What are the key properties of 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid?

3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid has a molecular weight of 409.49 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid is sourced from PubChem (CID 147051117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).