2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C28H32N4O4 — CID 146462570

IUPAC2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(NC(CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2cccnc2c1
InChIInChI=1S/C28H32N4O4/c33-27(21-7-6-19-3-1-12-29-25(19)17-21)32-24(28(34)35)11-14-36-23-15-18(16-23)5-9-22-10-8-20-4-2-13-30-26(20)31-22/h1,3,6-8,10,12,17-18,23-24H,2,4-5,9,11,13-16H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyGRERYRLTYRZQPT-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.99
Rot. Bonds10

About 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462570) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462570
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(NC(CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2cccnc2c1
InChIInChI=1S/C28H32N4O4/c33-27(21-7-6-19-3-1-12-29-25(19)17-21)32-24(28(34)35)11-14-36-23-15-18(16-23)5-9-22-10-8-20-4-2-13-30-26(20)31-22/h1,3,6-8,10,12,17-18,23-24H,2,4-5,9,11,13-16H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyGRERYRLTYRZQPT-UHFFFAOYSA-N
XLogP3.99
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462570) is 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(NC(CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2cccnc2c1.
What is the InChIKey of 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is GRERYRLTYRZQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c33-27(21-7-6-19-3-1-12-29-25(19)17-21)32-24(28(34)35)11-14-36-23-15-18(16-23)5-9-22-10-8-20-4-2-13-30-26(20)31-22/h1,3,6-8,10,12,17-18,23-24H,2,4-5,9,11,13-16H2,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 488.59 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).