4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione

C17H14ClN3O2 — CID 5022492

IUPAC4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
SMILESO=C1NC2=C(C(=O)CCC2)C(c2cc3ccccc3nc2Cl)N1
InChIInChI=1S/C17H14ClN3O2/c18-16-10(8-9-4-1-2-5-11(9)19-16)15-14-12(20-17(23)21-15)6-3-7-13(14)22/h1-2,4-5,8,15H,3,6-7H2,(H2,20,21,23)
InChIKeyMAXHRCAOCHZCBT-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.25
Rot. Bonds1

About 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione

4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione (PubChem CID 5022492) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione.

Molecular Properties

Compound Name4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
PubChem CID5022492
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
SMILESO=C1NC2=C(C(=O)CCC2)C(c2cc3ccccc3nc2Cl)N1
InChIInChI=1S/C17H14ClN3O2/c18-16-10(8-9-4-1-2-5-11(9)19-16)15-14-12(20-17(23)21-15)6-3-7-13(14)22/h1-2,4-5,8,15H,3,6-7H2,(H2,20,21,23)
InChIKeyMAXHRCAOCHZCBT-UHFFFAOYSA-N
XLogP3.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione?
The IUPAC name of 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione (CID 5022492) is 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione.
What is the SMILES notation for 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione?
The canonical SMILES for 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione is O=C1NC2=C(C(=O)CCC2)C(c2cc3ccccc3nc2Cl)N1.
What is the InChIKey of 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione?
The InChIKey is MAXHRCAOCHZCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-16-10(8-9-4-1-2-5-11(9)19-16)15-14-12(20-17(23)21-15)6-3-7-13(14)22/h1-2,4-5,8,15H,3,6-7H2,(H2,20,21,23).
What are the key properties of 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione?
4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione has a molecular weight of 327.77 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroquinolin-3-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione is sourced from PubChem (CID 5022492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).