(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H21N3O4 — CID 1035437

IUPAC(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)cc1
InChIInChI=1S/C24H21N3O4/c1-29-16-8-6-15(7-9-16)27-18-3-2-4-19(28)23(18)22(17(12-25)24(27)26)14-5-10-20-21(11-14)31-13-30-20/h5-11,22H,2-4,13,26H2,1H3/t22-/m0/s1
InChIKeyLXWAFRZGRPUZHS-QFIPXVFZSA-N
MW415.45 g/mol
LogP3.73
Rot. Bonds3

About (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1035437) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1035437
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)cc1
InChIInChI=1S/C24H21N3O4/c1-29-16-8-6-15(7-9-16)27-18-3-2-4-19(28)23(18)22(17(12-25)24(27)26)14-5-10-20-21(11-14)31-13-30-20/h5-11,22H,2-4,13,26H2,1H3/t22-/m0/s1
InChIKeyLXWAFRZGRPUZHS-QFIPXVFZSA-N
XLogP3.73
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-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

2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23903725
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1248925
2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3313691
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394
2-amino-1-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4086458
(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1253532
(4R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7027904

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1035437) is (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)[C@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)cc1.
What is the InChIKey of (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LXWAFRZGRPUZHS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-29-16-8-6-15(7-9-16)27-18-3-2-4-19(28)23(18)22(17(12-25)24(27)26)14-5-10-20-21(11-14)31-13-30-20/h5-11,22H,2-4,13,26H2,1H3/t22-/m0/s1.
What are the key properties of (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 415.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1035437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).