[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol

C34H37NO6S — CID 10817165

IUPAC[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@H](COCc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)C2
InChIInChI=1S/C34H37NO6S/c1-24-14-16-30(17-15-24)42(37,38)35-29(20-36)19-28-18-25(2)33(39-3)34(41-22-27-12-8-5-9-13-27)32(28)31(35)23-40-21-26-10-6-4-7-11-26/h4-18,29,31,36H,19-23H2,1-3H3/t29-,31+/m1/s1
InChIKeyBUEISEVCHUNWPO-VEEOACQBSA-N
MW587.74 g/mol
LogP5.76
Rot. Bonds11

About [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol

[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol (PubChem CID 10817165) has the molecular formula C34H37NO6S and a molecular weight of 587.74 g/mol. Its IUPAC name is [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
PubChem CID10817165
Molecular FormulaC34H37NO6S
Molecular Weight587.74 g/mol
Exact Mass587.23
IUPAC Name[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@H](COCc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)C2
InChIInChI=1S/C34H37NO6S/c1-24-14-16-30(17-15-24)42(37,38)35-29(20-36)19-28-18-25(2)33(39-3)34(41-22-27-12-8-5-9-13-27)32(28)31(35)23-40-21-26-10-6-4-7-11-26/h4-18,29,31,36H,19-23H2,1-3H3/t29-,31+/m1/s1
InChIKeyBUEISEVCHUNWPO-VEEOACQBSA-N
XLogP5.76
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 10841100
[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate
CID 10672351
N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide
CID 10744964
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
CID 101360457
(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
[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 134939029
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
(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-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 142630137

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol?
The IUPAC name of [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol (CID 10817165) is [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol.
What is the SMILES notation for [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol?
The canonical SMILES for [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol is COc1c(C)cc2c(c1OCc1ccccc1)[C@H](COCc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)C2.
What is the InChIKey of [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol?
The InChIKey is BUEISEVCHUNWPO-VEEOACQBSA-N. The full InChI is InChI=1S/C34H37NO6S/c1-24-14-16-30(17-15-24)42(37,38)35-29(20-36)19-28-18-25(2)33(39-3)34(41-22-27-12-8-5-9-13-27)32(28)31(35)23-40-21-26-10-6-4-7-11-26/h4-18,29,31,36H,19-23H2,1-3H3/t29-,31+/m1/s1.
What are the key properties of [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol?
[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol has a molecular weight of 587.74 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol is sourced from PubChem (CID 10817165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).