(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline

C34H37NO6S — CID 10841100

IUPAC(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@H](COCc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)[C@@H](OC)C2
InChIInChI=1S/C34H37NO6S/c1-24-15-17-29(18-16-24)42(36,37)35-30(23-40-21-26-11-7-5-8-12-26)32-28(20-31(35)38-3)19-25(2)33(39-4)34(32)41-22-27-13-9-6-10-14-27/h5-19,30-31H,20-23H2,1-4H3/t30-,31-/m0/s1
InChIKeyRPUHCIWPGIWFSO-CONSDPRKSA-N
MW587.74 g/mol
LogP6.37
Rot. Bonds11

About (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline

(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 10841100) has the molecular formula C34H37NO6S and a molecular weight of 587.74 g/mol. Its IUPAC name is (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID10841100
Molecular FormulaC34H37NO6S
Molecular Weight587.74 g/mol
Exact Mass587.23
IUPAC Name(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@H](COCc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)[C@@H](OC)C2
InChIInChI=1S/C34H37NO6S/c1-24-15-17-29(18-16-24)42(36,37)35-30(23-40-21-26-11-7-5-8-12-26)32-28(20-31(35)38-3)19-25(2)33(39-4)34(32)41-22-27-13-9-6-10-14-27/h5-19,30-31H,20-23H2,1-4H3/t30-,31-/m0/s1
InChIKeyRPUHCIWPGIWFSO-CONSDPRKSA-N
XLogP6.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 10817165
N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide
CID 10744964
(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
CID 101360457
[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate
CID 10672351
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
(1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one
CID 173484414
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
CID 11679056
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
2-methoxy-1-(4-methylphenyl)sulfonyl-3-phenylmethoxybenzene
CID 141431918

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline (CID 10841100) is (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline is COc1c(C)cc2c(c1OCc1ccccc1)[C@H](COCc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)[C@@H](OC)C2.
What is the InChIKey of (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is RPUHCIWPGIWFSO-CONSDPRKSA-N. The full InChI is InChI=1S/C34H37NO6S/c1-24-15-17-29(18-16-24)42(36,37)35-30(23-40-21-26-11-7-5-8-12-26)32-28(20-31(35)38-3)19-25(2)33(39-4)34(32)41-22-27-13-9-6-10-14-27/h5-19,30-31H,20-23H2,1-4H3/t30-,31-/m0/s1.
What are the key properties of (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline?
(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 587.74 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10841100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).