3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C22H15ClN4O2 — CID 135449643

IUPAC3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCOc1cccc2cc(C=C(C#N)c3nc4ccc(C)cc4c(=O)[nH]3)c(Cl)nc12
InChIInChI=1S/C22H15ClN4O2/c1-12-6-7-17-16(8-12)22(28)27-21(25-17)15(11-24)10-14-9-13-4-3-5-18(29-2)19(13)26-20(14)23/h3-10H,1-2H3,(H,25,27,28)
InChIKeyDJKAEMYWWRPHKN-UHFFFAOYSA-N
MW402.84 g/mol
LogP4.51
Rot. Bonds3

About 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135449643) has the molecular formula C22H15ClN4O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135449643
Molecular FormulaC22H15ClN4O2
Molecular Weight402.84 g/mol
Exact Mass402.09
IUPAC Name3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCOc1cccc2cc(C=C(C#N)c3nc4ccc(C)cc4c(=O)[nH]3)c(Cl)nc12
InChIInChI=1S/C22H15ClN4O2/c1-12-6-7-17-16(8-12)22(28)27-21(25-17)15(11-24)10-14-9-13-4-3-5-18(29-2)19(13)26-20(14)23/h3-10H,1-2H3,(H,25,27,28)
InChIKeyDJKAEMYWWRPHKN-UHFFFAOYSA-N
XLogP4.51
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400143
(E)-3-(2-chloro-6,8-dimethylquinolin-3-yl)-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135591300
3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135456239
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50885925
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 135519711
(E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135990495
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650141

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135449643) is 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is COc1cccc2cc(C=C(C#N)c3nc4ccc(C)cc4c(=O)[nH]3)c(Cl)nc12.
What is the InChIKey of 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is DJKAEMYWWRPHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2/c1-12-6-7-17-16(8-12)22(28)27-21(25-17)15(11-24)10-14-9-13-4-3-5-18(29-2)19(13)26-20(14)23/h3-10H,1-2H3,(H,25,27,28).
What are the key properties of 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 402.84 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135449643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).