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

C25H33N5O3 — CID 147451564

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

ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate (PubChem CID 147451564) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate
• PubChem CID: 147451564
• Molecular Formula: C25H33N5O3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.26
• IUPAC Name: ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate
• SMILES: CCOC(=O)CC(/N=C/C=C(N)CCCc1ccc2c(n1)NCCC2)c1ccc(OC)nc1
• InChI: InChI=1S/C25H33N5O3/c1-3-33-24(31)16-22(19-10-12-23(32-2)29-17-19)27-15-13-20(26)7-4-8-21-11-9-18-6-5-14-28-25(18)30-21/h9-13,15,17,22H,3-8,14,16,26H2,1-2H3,(H,28,30)/b20-13?,27-15+
• InChIKey: WGXXQAXDMPOWAZ-LELLXSJESA-N
• XLogP: 3.77
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate (CID 147451564) is ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate.

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

The canonical SMILES for ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate is CCOC(=O)CC(/N=C/C=C(N)CCCc1ccc2c(n1)NCCC2)c1ccc(OC)nc1.

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

The InChIKey is WGXXQAXDMPOWAZ-LELLXSJESA-N. The full InChI is InChI=1S/C25H33N5O3/c1-3-33-24(31)16-22(19-10-12-23(32-2)29-17-19)27-15-13-20(26)7-4-8-21-11-9-18-6-5-14-28-25(18)30-21/h9-13,15,17,22H,3-8,14,16,26H2,1-2H3,(H,28,30)/b20-13?,27-15+.

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

ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate has a molecular weight of 451.57 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 147451564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).