4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile

C28H31N3O2 — CID 5004946

IUPAC4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
SMILESC=C1NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C(c2ccc(N(CC)CC)cc2)C1C#N
InChIInChI=1S/C28H31N3O2/c1-5-31(6-2)22-11-7-20(8-12-22)27-24(17-29)18(3)30-25-15-21(16-26(32)28(25)27)19-9-13-23(33-4)14-10-19/h7-14,21,24,27,30H,3,5-6,15-16H2,1-2,4H3
InChIKeyIZFFJYQZZOTIHT-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.28
Rot. Bonds6

About 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile

4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile (PubChem CID 5004946) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
PubChem CID5004946
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
SMILESC=C1NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C(c2ccc(N(CC)CC)cc2)C1C#N
InChIInChI=1S/C28H31N3O2/c1-5-31(6-2)22-11-7-20(8-12-22)27-24(17-29)18(3)30-25-15-21(16-26(32)28(25)27)19-9-13-23(33-4)14-10-19/h7-14,21,24,27,30H,3,5-6,15-16H2,1-2,4H3
InChIKeyIZFFJYQZZOTIHT-UHFFFAOYSA-N
XLogP5.28
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 4616375
4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3128833
(6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084347
(6R,9S)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084344
6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879060
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 4525048
2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3553005
methyl (4R,7S)-4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118841
2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4090581
7-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062174
9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 126476556

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The IUPAC name of 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile (CID 5004946) is 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile is C=C1NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C(c2ccc(N(CC)CC)cc2)C1C#N.
What is the InChIKey of 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The InChIKey is IZFFJYQZZOTIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-5-31(6-2)22-11-7-20(8-12-22)27-24(17-29)18(3)30-25-15-21(16-26(32)28(25)27)19-9-13-23(33-4)14-10-19/h7-14,21,24,27,30H,3,5-6,15-16H2,1-2,4H3.
What are the key properties of 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile has a molecular weight of 441.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5004946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).