(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile

C24H22N2O2 — CID 73353718

IUPAC(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile
SMILESCOc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccccc3)[C@H]2C)ccc1O
InChIInChI=1S/C24H22N2O2/c1-15-22(17-11-12-20(27)21(13-17)28-2)19-10-6-9-18(14-25)24(19)26-23(15)16-7-4-3-5-8-16/h3-13,15,22-23,26-27H,1-2H3/t15-,22+,23-/m0/s1
InChIKeyFDCYBNLGBJCHKB-BJQRDSPESA-N
MW370.45 g/mol
LogP5.21
Rot. Bonds3

About (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile

(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile (PubChem CID 73353718) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile
PubChem CID73353718
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile
SMILESCOc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccccc3)[C@H]2C)ccc1O
InChIInChI=1S/C24H22N2O2/c1-15-22(17-11-12-20(27)21(13-17)28-2)19-10-6-9-18(14-25)24(19)26-23(15)16-7-4-3-5-8-16/h3-13,15,22-23,26-27H,1-2H3/t15-,22+,23-/m0/s1
InChIKeyFDCYBNLGBJCHKB-BJQRDSPESA-N
XLogP5.21
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
The IUPAC name of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile (CID 73353718) is (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile.
What is the SMILES notation for (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
The canonical SMILES for (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile is COc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccccc3)[C@H]2C)ccc1O.
What is the InChIKey of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
The InChIKey is FDCYBNLGBJCHKB-BJQRDSPESA-N. The full InChI is InChI=1S/C24H22N2O2/c1-15-22(17-11-12-20(27)21(13-17)28-2)19-10-6-9-18(14-25)24(19)26-23(15)16-7-4-3-5-8-16/h3-13,15,22-23,26-27H,1-2H3/t15-,22+,23-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile has a molecular weight of 370.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile is sourced from PubChem (CID 73353718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).