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

C22H25Cl2N3O3 — CID 118721337

IUPAC3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O3/c23-17-10-8-15(12-18(17)24)19(13-21(29)30)27-20(28)6-2-1-5-16-9-7-14-4-3-11-25-22(14)26-16/h7-10,12,19H,1-6,11,13H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyCLKNROZINQMWHM-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.79
Rot. Bonds9

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

3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 118721337) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID118721337
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Name3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O3/c23-17-10-8-15(12-18(17)24)19(13-21(29)30)27-20(28)6-2-1-5-16-9-7-14-4-3-11-25-22(14)26-16/h7-10,12,19H,1-6,11,13H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyCLKNROZINQMWHM-UHFFFAOYSA-N
XLogP4.79
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 118721337) is 3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is CLKNROZINQMWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c23-17-10-8-15(12-18(17)24)19(13-21(29)30)27-20(28)6-2-1-5-16-9-7-14-4-3-11-25-22(14)26-16/h7-10,12,19H,1-6,11,13H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 450.37 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 118721337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).