5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile

C25H21ClN4O — CID 3429442

IUPAC5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccc(Cl)cc2)N=C(N)c2ccccc21
InChIInChI=1S/C25H21ClN4O/c1-25(2)11-19-22(20(31)12-25)21(14-7-9-15(26)10-8-14)17(13-27)24-29-23(28)16-5-3-4-6-18(16)30(19)24/h3-10,21H,11-12H2,1-2H3,(H2,28,29)
InChIKeyVNTZJRCGIQLNFC-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.04
Rot. Bonds1

About 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile

5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile (PubChem CID 3429442) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile
PubChem CID3429442
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccc(Cl)cc2)N=C(N)c2ccccc21
InChIInChI=1S/C25H21ClN4O/c1-25(2)11-19-22(20(31)12-25)21(14-7-9-15(26)10-8-14)17(13-27)24-29-23(28)16-5-3-4-6-18(16)30(19)24/h3-10,21H,11-12H2,1-2H3,(H2,28,29)
InChIKeyVNTZJRCGIQLNFC-UHFFFAOYSA-N
XLogP5.04
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-8-(4-chlorophenyl)-9-oxo-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 15944679
(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 139073165
5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 3429375
(8R,11R)-5-amino-11-(furan-2-yl)-9-oxo-8-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 41132935
N,N-dimethylformamide;(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 139073164
(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045593
(8S,11R)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-3-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 41091755
2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23858028
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
2-amino-1-(2-chlorophenyl)-4-(1,5-dimethylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4083387
10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-8,10-dihydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 24774092
10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 46197195

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile?
The IUPAC name of 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile (CID 3429442) is 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile.
What is the SMILES notation for 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile?
The canonical SMILES for 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile is CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccc(Cl)cc2)N=C(N)c2ccccc21.
What is the InChIKey of 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile?
The InChIKey is VNTZJRCGIQLNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O/c1-25(2)11-19-22(20(31)12-25)21(14-7-9-15(26)10-8-14)17(13-27)24-29-23(28)16-5-3-4-6-18(16)30(19)24/h3-10,21H,11-12H2,1-2H3,(H2,28,29).
What are the key properties of 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile?
5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile has a molecular weight of 428.92 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile is sourced from PubChem (CID 3429442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).