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

C25H28N4O3 — CID 22678222

IUPAC2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C25H28N4O3/c30-23(10-4-2-8-20-12-11-17-7-5-13-26-24(17)29-20)28-16-21(25(31)32)19-14-18-6-1-3-9-22(18)27-15-19/h1,3,6,9,11-12,14-15,21H,2,4-5,7-8,10,13,16H2,(H,26,29)(H,28,30)(H,31,32)
InChIKeyFIEWTBHPTPMJPY-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.69
Rot. Bonds9

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

2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 22678222) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID22678222
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C25H28N4O3/c30-23(10-4-2-8-20-12-11-17-7-5-13-26-24(17)29-20)28-16-21(25(31)32)19-14-18-6-1-3-9-22(18)27-15-19/h1,3,6,9,11-12,14-15,21H,2,4-5,7-8,10,13,16H2,(H,26,29)(H,28,30)(H,31,32)
InChIKeyFIEWTBHPTPMJPY-UHFFFAOYSA-N
XLogP3.69
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of 2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 22678222) is 2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for 2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for 2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is O=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1cnc2ccccc2c1.
What is the InChIKey of 2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is FIEWTBHPTPMJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-23(10-4-2-8-20-12-11-17-7-5-13-26-24(17)29-20)28-16-21(25(31)32)19-14-18-6-1-3-9-22(18)27-15-19/h1,3,6,9,11-12,14-15,21H,2,4-5,7-8,10,13,16H2,(H,26,29)(H,28,30)(H,31,32).
What are the key properties of 2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 432.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 22678222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).