3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C24H31N3O5 — CID 118721342

IUPAC3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1OC
InChIInChI=1S/C24H31N3O5/c1-31-20-12-10-17(14-21(20)32-2)19(15-23(29)30)27-22(28)8-4-3-7-18-11-9-16-6-5-13-25-24(16)26-18/h9-12,14,19H,3-8,13,15H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyUQVXTUIZRQSMCZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.50
Rot. Bonds11

About 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 118721342) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID118721342
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1OC
InChIInChI=1S/C24H31N3O5/c1-31-20-12-10-17(14-21(20)32-2)19(15-23(29)30)27-22(28)8-4-3-7-18-11-9-16-6-5-13-25-24(16)26-18/h9-12,14,19H,3-8,13,15H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyUQVXTUIZRQSMCZ-UHFFFAOYSA-N
XLogP3.50
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 118721342) is 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is UQVXTUIZRQSMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-31-20-12-10-17(14-21(20)32-2)19(15-23(29)30)27-22(28)8-4-3-7-18-11-9-16-6-5-13-25-24(16)26-18/h9-12,14,19H,3-8,13,15H2,1-2H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 441.53 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 118721342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).