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

C26H27N3O2 — CID 4616375

IUPAC4-[4-(dimethylamino)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(C)C)cc2)C1C#N
InChIInChI=1S/C26H27N3O2/c1-16-22(15-27)25(18-5-9-20(10-6-18)29(2)3)26-23(28-16)13-19(14-24(26)30)17-7-11-21(31-4)12-8-17/h5-12,19,22,25,28H,1,13-14H2,2-4H3
InChIKeyHYLAPCJXOJYUQO-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.50
Rot. Bonds4

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

4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile (PubChem CID 4616375) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
PubChem CID4616375
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name4-[4-(dimethylamino)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(C)C)cc2)C1C#N
InChIInChI=1S/C26H27N3O2/c1-16-22(15-27)25(18-5-9-20(10-6-18)29(2)3)26-23(28-16)13-19(14-24(26)30)17-7-11-21(31-4)12-8-17/h5-12,19,22,25,28H,1,13-14H2,2-4H3
InChIKeyHYLAPCJXOJYUQO-UHFFFAOYSA-N
XLogP4.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 5004946
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
6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878613
4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 4525048
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3553005
4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3128833
methyl (4R,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098458
9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062287
2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4090581
ethyl (4S,7S)-4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959991
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118844

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile (CID 4616375) is 4-[4-(dimethylamino)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-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(dimethylamino)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(C)C)cc2)C1C#N.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The InChIKey is HYLAPCJXOJYUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-16-22(15-27)25(18-5-9-20(10-6-18)29(2)3)26-23(28-16)13-19(14-24(26)30)17-7-11-21(31-4)12-8-17/h5-12,19,22,25,28H,1,13-14H2,2-4H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile has a molecular weight of 413.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4616375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).