(3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid

C23H29N5O3 — CID 160984281

About (3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid

(3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 160984281) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
• PubChem CID: 160984281
• Molecular Formula: C23H29N5O3
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.23
• IUPAC Name: (3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)/N=C/C=C(N)CCCc2ccc3c(n2)NCCC3)cn1
• InChI: InChI=1S/C23H29N5O3/c1-31-21-10-8-17(15-27-21)20(14-22(29)30)25-13-11-18(24)5-2-6-19-9-7-16-4-3-12-26-23(16)28-19/h7-11,13,15,20H,2-6,12,14,24H2,1H3,(H,26,28)(H,29,30)/b18-11?,25-13+/t20-/m0/s1
• InChIKey: DEOFRFYRIAPJOQ-SUCHBZJMSA-N
• XLogP: 3.30
• TPSA: 122.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid (CID 160984281) is (3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid.

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

The canonical SMILES for (3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid is COc1ccc([C@H](CC(=O)O)/N=C/C=C(N)CCCc2ccc3c(n2)NCCC3)cn1.

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

The InChIKey is DEOFRFYRIAPJOQ-SUCHBZJMSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-31-21-10-8-17(15-27-21)20(14-22(29)30)25-13-11-18(24)5-2-6-19-9-7-16-4-3-12-26-23(16)28-19/h7-11,13,15,20H,2-6,12,14,24H2,1H3,(H,26,28)(H,29,30)/b18-11?,25-13+/t20-/m0/s1.

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

(3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 423.52 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 160984281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).