(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline

C24H25NO4S — CID 132567914

IUPAC(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C24H25NO4S/c1-17-9-11-20(12-10-17)30(26,27)25-15-19-13-23(28-2)24(29-3)14-21(19)22(16-25)18-7-5-4-6-8-18/h4-14,22H,15-16H2,1-3H3/t22-/m1/s1
InChIKeyNKDKWYYAVVHHPP-JOCHJYFZSA-N
MW423.53 g/mol
LogP4.35
Rot. Bonds5

About (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline

(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 132567914) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID132567914
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C24H25NO4S/c1-17-9-11-20(12-10-17)30(26,27)25-15-19-13-23(28-2)24(29-3)14-21(19)22(16-25)18-7-5-4-6-8-18/h4-14,22H,15-16H2,1-3H3/t22-/m1/s1
InChIKeyNKDKWYYAVVHHPP-JOCHJYFZSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567915
8-methoxy-3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-3-benzazepin-2-one
CID 155907231
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
5-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrobenzo[g]indole
CID 134946152
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
(Z)-but-2-enedioate;7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 20838253
2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
CID 121198653
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371
4-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 16757141
6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67100176

Frequently Asked Questions

What is the IUPAC name of (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline (CID 132567914) is (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NKDKWYYAVVHHPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-17-9-11-20(12-10-17)30(26,27)25-15-19-13-23(28-2)24(29-3)14-21(19)22(16-25)18-7-5-4-6-8-18/h4-14,22H,15-16H2,1-3H3/t22-/m1/s1.
What are the key properties of (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 423.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 132567914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).