5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile

C31H26N4O2 — CID 3429375

IUPAC5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C3N=C(N)c4ccccc4N3C3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C31H26N4O2/c1-2-37-22-14-12-20(13-15-22)28-24(18-32)31-34-30(33)23-10-6-7-11-25(23)35(31)26-16-21(17-27(36)29(26)28)19-8-4-3-5-9-19/h3-15,21,28H,2,16-17H2,1H3,(H2,33,34)
InChIKeyXDXBGKCLMNFUQW-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.54
Rot. Bonds4

About 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile

5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile (PubChem CID 3429375) has the molecular formula C31H26N4O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
PubChem CID3429375
Molecular FormulaC31H26N4O2
Molecular Weight486.58 g/mol
Exact Mass486.21
IUPAC Name5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C3N=C(N)c4ccccc4N3C3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C31H26N4O2/c1-2-37-22-14-12-20(13-15-22)28-24(18-32)31-34-30(33)23-10-6-7-11-25(23)35(31)26-16-21(17-27(36)29(26)28)19-8-4-3-5-9-19/h3-15,21,28H,2,16-17H2,1H3,(H2,33,34)
InChIKeyXDXBGKCLMNFUQW-UHFFFAOYSA-N
XLogP5.54
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile with MolForge

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Related Compounds

(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
(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024629
(8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 155602053
5-amino-8-(4-chlorophenyl)-9-oxo-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 15944679
5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile
CID 3429442
(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
(8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 41073741
2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3563262
2-amino-1-(dimethylamino)-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3861305
(4R,7S)-2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024491
(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024472
(4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 6547984

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The IUPAC name of 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile (CID 3429375) is 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile.
What is the SMILES notation for 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The canonical SMILES for 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile is CCOc1ccc(C2C(C#N)=C3N=C(N)c4ccccc4N3C3=C2C(=O)CC(c2ccccc2)C3)cc1.
What is the InChIKey of 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The InChIKey is XDXBGKCLMNFUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2/c1-2-37-22-14-12-20(13-15-22)28-24(18-32)31-34-30(33)23-10-6-7-11-25(23)35(31)26-16-21(17-27(36)29(26)28)19-8-4-3-5-9-19/h3-15,21,28H,2,16-17H2,1H3,(H2,33,34).
What are the key properties of 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile has a molecular weight of 486.58 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile is sourced from PubChem (CID 3429375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).