6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid

C17H21N3O4 — CID 667265

IUPAC6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C17H21N3O4/c21-15(18-10-5-1-2-8-16(22)23)9-11-20-12-19-14-7-4-3-6-13(14)17(20)24/h3-4,6-7,12H,1-2,5,8-11H2,(H,18,21)(H,22,23)
InChIKeyUSEAQYBCGGWKJZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.55
Rot. Bonds9

About 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid

6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid (PubChem CID 667265) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid
PubChem CID667265
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C17H21N3O4/c21-15(18-10-5-1-2-8-16(22)23)9-11-20-12-19-14-7-4-3-6-13(14)17(20)24/h3-4,6-7,12H,1-2,5,8-11H2,(H,18,21)(H,22,23)
InChIKeyUSEAQYBCGGWKJZ-UHFFFAOYSA-N
XLogP1.55
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
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 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid?
The IUPAC name of 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid (CID 667265) is 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCn1cnc2ccccc2c1=O.
What is the InChIKey of 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid?
The InChIKey is USEAQYBCGGWKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c21-15(18-10-5-1-2-8-16(22)23)9-11-20-12-19-14-7-4-3-6-13(14)17(20)24/h3-4,6-7,12H,1-2,5,8-11H2,(H,18,21)(H,22,23).
What are the key properties of 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid?
6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-oxoquinazolin-3-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 667265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).