ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate

C23H30N4O4 — CID 18394783

About ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate

ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate (PubChem CID 18394783) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate
• PubChem CID: 18394783
• Molecular Formula: C23H30N4O4
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.23
• IUPAC Name: ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate
• SMILES: C#C[C@@H](CN(C(C)=O)N1CCC(CCc2ccc3c(n2)NCCC3)C1=O)C(=O)OCC
• InChI: InChI=1S/C23H30N4O4/c1-4-17(23(30)31-5-2)15-27(16(3)28)26-14-12-19(22(26)29)9-11-20-10-8-18-7-6-13-24-21(18)25-20/h1,8,10,17,19H,5-7,9,11-15H2,2-3H3,(H,24,25)/t17-,19?/m0/s1
• InChIKey: CKCUFWIQMDGCJN-KKFHFHRHSA-N
• XLogP: 1.80
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate?

The IUPAC name of ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate (CID 18394783) is ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate.

What is the SMILES notation for ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate?

The canonical SMILES for ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate is C#C[C@@H](CN(C(C)=O)N1CCC(CCc2ccc3c(n2)NCCC3)C1=O)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate?

The InChIKey is CKCUFWIQMDGCJN-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-17(23(30)31-5-2)15-27(16(3)28)26-14-12-19(22(26)29)9-11-20-10-8-18-7-6-13-24-21(18)25-20/h1,8,10,17,19H,5-7,9,11-15H2,2-3H3,(H,24,25)/t17-,19?/m0/s1.

What are the key properties of ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate?

ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate has a molecular weight of 426.52 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate is sourced from PubChem (CID 18394783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).