(E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C24H19ClN4O3 — CID 135591300

IUPAC(E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCOc1cc2nc(/C(C#N)=C/c3cc4cc(C)cc(C)c4nc3Cl)[nH]c(=O)c2cc1OC
InChIInChI=1S/C24H19ClN4O3/c1-12-5-13(2)21-14(6-12)7-15(22(25)28-21)8-16(11-26)23-27-18-10-20(32-4)19(31-3)9-17(18)24(30)29-23/h5-10H,1-4H3,(H,27,29,30)/b16-8+
InChIKeyHCRKDZWGVILFBT-LZYBPNLTSA-N
MW446.89 g/mol
LogP4.82
Rot. Bonds4

About (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135591300) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135591300
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC Name(E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCOc1cc2nc(/C(C#N)=C/c3cc4cc(C)cc(C)c4nc3Cl)[nH]c(=O)c2cc1OC
InChIInChI=1S/C24H19ClN4O3/c1-12-5-13(2)21-14(6-12)7-15(22(25)28-21)8-16(11-26)23-27-18-10-20(32-4)19(31-3)9-17(18)24(30)29-23/h5-10H,1-4H3,(H,27,29,30)/b16-8+
InChIKeyHCRKDZWGVILFBT-LZYBPNLTSA-N
XLogP4.82
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135449643
3-(2-methoxyphenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400143
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854648
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135549186
2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789389
3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135456239
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400149
ethyl 2-[4-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]acetate
CID 135413367
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 135520887

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135591300) is (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is COc1cc2nc(/C(C#N)=C/c3cc4cc(C)cc(C)c4nc3Cl)[nH]c(=O)c2cc1OC.
What is the InChIKey of (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is HCRKDZWGVILFBT-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c1-12-5-13(2)21-14(6-12)7-15(22(25)28-21)8-16(11-26)23-27-18-10-20(32-4)19(31-3)9-17(18)24(30)29-23/h5-10H,1-4H3,(H,27,29,30)/b16-8+.
What are the key properties of (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 446.89 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135591300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).