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

C24H22N2O3 — CID 73350756

IUPAC(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile
SMILESCOc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccc(O)cc3)[C@H]2C)ccc1O
InChIInChI=1S/C24H22N2O3/c1-14-22(16-8-11-20(28)21(12-16)29-2)19-5-3-4-17(13-25)24(19)26-23(14)15-6-9-18(27)10-7-15/h3-12,14,22-23,26-28H,1-2H3/t14-,22+,23-/m0/s1
InChIKeyDQWLFZNGFZTXQC-SBQFXOPASA-N
MW386.45 g/mol
LogP4.91
Rot. Bonds3

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

(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile (PubChem CID 73350756) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile
PubChem CID73350756
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile
SMILESCOc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccc(O)cc3)[C@H]2C)ccc1O
InChIInChI=1S/C24H22N2O3/c1-14-22(16-8-11-20(28)21(12-16)29-2)19-5-3-4-17(13-25)24(19)26-23(14)15-6-9-18(27)10-7-15/h3-12,14,22-23,26-28H,1-2H3/t14-,22+,23-/m0/s1
InChIKeyDQWLFZNGFZTXQC-SBQFXOPASA-N
XLogP4.91
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,2-diol
CID 46881993
2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 666136
10-amino-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 156012196
2,3-Dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol
CID 162658719
(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile
CID 72715096
(2R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinoline-6-carboximidamide
CID 73346025
4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol
CID 73350755
(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile
CID 73353718
4-[(2S,3S,4R)-8-amino-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol
CID 73355246
2-methoxy-4-[(2S,3S,4R)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]phenol
CID 73356783
3'-Hydroxy-4'-methoxynomifensine
CID 162918
4'-Hydroxy-3'-methoxynomifensine
CID 162959

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
The IUPAC name of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile (CID 73350756) is (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile.
What is the SMILES notation for (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
The canonical SMILES for (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile is COc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccc(O)cc3)[C@H]2C)ccc1O.
What is the InChIKey of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
The InChIKey is DQWLFZNGFZTXQC-SBQFXOPASA-N. The full InChI is InChI=1S/C24H22N2O3/c1-14-22(16-8-11-20(28)21(12-16)29-2)19-5-3-4-17(13-25)24(19)26-23(14)15-6-9-18(27)10-7-15/h3-12,14,22-23,26-28H,1-2H3/t14-,22+,23-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile has a molecular weight of 386.45 g/mol, XLogP of 4.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-8-carbonitrile is sourced from PubChem (CID 73350756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).