methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate

C36H49NO6S — CID 46944291

IUPACmethyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)[C@@]1(CCCCCCCCCCCOCc2ccccc2)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]2CC=CC[C@H]21
InChIInChI=1S/C36H49NO6S/c1-29-21-23-32(24-22-29)44(40,41)37-27-31-19-13-14-20-33(31)36(34(37)38,35(39)42-2)25-15-8-6-4-3-5-7-9-16-26-43-28-30-17-11-10-12-18-30/h10-14,17-18,21-24,31,33H,3-9,15-16,19-20,25-28H2,1-2H3/t31-,33-,36-/m1/s1
InChIKeyCPMULKCZIJUVJD-YCOLFDFNSA-N
MW623.86 g/mol
LogP7.39
Rot. Bonds17

About methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate

methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate (PubChem CID 46944291) has the molecular formula C36H49NO6S and a molecular weight of 623.86 g/mol. Its IUPAC name is methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate
PubChem CID46944291
Molecular FormulaC36H49NO6S
Molecular Weight623.86 g/mol
Exact Mass623.33
IUPAC Namemethyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)[C@@]1(CCCCCCCCCCCOCc2ccccc2)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]2CC=CC[C@H]21
InChIInChI=1S/C36H49NO6S/c1-29-21-23-32(24-22-29)44(40,41)37-27-31-19-13-14-20-33(31)36(34(37)38,35(39)42-2)25-15-8-6-4-3-5-7-9-16-26-43-28-30-17-11-10-12-18-30/h10-14,17-18,21-24,31,33H,3-9,15-16,19-20,25-28H2,1-2H3/t31-,33-,36-/m1/s1
InChIKeyCPMULKCZIJUVJD-YCOLFDFNSA-N
XLogP7.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
benzyl (4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 101062769
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 15519452
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
CID 15468839
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 129319543
benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15468851

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate (CID 46944291) is methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate is COC(=O)[C@@]1(CCCCCCCCCCCOCc2ccccc2)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]2CC=CC[C@H]21.
What is the InChIKey of methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate?
The InChIKey is CPMULKCZIJUVJD-YCOLFDFNSA-N. The full InChI is InChI=1S/C36H49NO6S/c1-29-21-23-32(24-22-29)44(40,41)37-27-31-19-13-14-20-33(31)36(34(37)38,35(39)42-2)25-15-8-6-4-3-5-7-9-16-26-43-28-30-17-11-10-12-18-30/h10-14,17-18,21-24,31,33H,3-9,15-16,19-20,25-28H2,1-2H3/t31-,33-,36-/m1/s1.
What are the key properties of methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate?
methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate has a molecular weight of 623.86 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 46944291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).