ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

C23H30N4O3 — CID 20691569

IUPACethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccnc1
InChIInChI=1S/C23H30N4O3/c1-2-30-22(29)15-20(18-8-5-13-24-16-18)27-21(28)10-4-3-9-19-12-11-17-7-6-14-25-23(17)26-19/h5,8,11-13,16,20H,2-4,6-7,9-10,14-15H2,1H3,(H,25,26)(H,27,28)
InChIKeyWORXBKIMHPOAPD-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.36
Rot. Bonds10

About ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (PubChem CID 20691569) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
PubChem CID20691569
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nameethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccnc1
InChIInChI=1S/C23H30N4O3/c1-2-30-22(29)15-20(18-8-5-13-24-16-18)27-21(28)10-4-3-9-19-12-11-17-7-6-14-25-23(17)26-19/h5,8,11-13,16,20H,2-4,6-7,9-10,14-15H2,1H3,(H,25,26)(H,27,28)
InChIKeyWORXBKIMHPOAPD-UHFFFAOYSA-N
XLogP3.36
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?
The IUPAC name of ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (CID 20691569) is ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.
What is the SMILES notation for ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?
The canonical SMILES for ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is CCOC(=O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccnc1.
What is the InChIKey of ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?
The InChIKey is WORXBKIMHPOAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-2-30-22(29)15-20(18-8-5-13-24-16-18)27-21(28)10-4-3-9-19-12-11-17-7-6-14-25-23(17)26-19/h5,8,11-13,16,20H,2-4,6-7,9-10,14-15H2,1H3,(H,25,26)(H,27,28).
What are the key properties of ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?
ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate has a molecular weight of 410.52 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is sourced from PubChem (CID 20691569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).