methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate

C38H44N2O5S — CID 10875972

IUPACmethyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@]23CCCN(Cc2ccccc2)[C@@H]3[C@@H]([C@H]2CCCC[C@H]2COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C38H44N2O5S/c1-26-17-19-29(20-18-26)46(42,43)45-25-28-13-6-7-14-30(28)31-23-32(37(41)44-2)35-38(33-15-8-9-16-34(33)39-35)21-10-22-40(36(31)38)24-27-11-4-3-5-12-27/h3-5,8-9,11-12,15-20,28,30-31,36,39H,6-7,10,13-14,21-25H2,1-2H3/t28-,30-,31+,36+,38+/m0/s1
InChIKeyYRITZHITOHUMLO-OZLXSTSPSA-N
MW640.85 g/mol
LogP6.98
Rot. Bonds8

About methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate

methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate (PubChem CID 10875972) has the molecular formula C38H44N2O5S and a molecular weight of 640.85 g/mol. Its IUPAC name is methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate
PubChem CID10875972
Molecular FormulaC38H44N2O5S
Molecular Weight640.85 g/mol
Exact Mass640.30
IUPAC Namemethyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@]23CCCN(Cc2ccccc2)[C@@H]3[C@@H]([C@H]2CCCC[C@H]2COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C38H44N2O5S/c1-26-17-19-29(20-18-26)46(42,43)45-25-28-13-6-7-14-30(28)31-23-32(37(41)44-2)35-38(33-15-8-9-16-34(33)39-35)21-10-22-40(36(31)38)24-27-11-4-3-5-12-27/h3-5,8-9,11-12,15-20,28,30-31,36,39H,6-7,10,13-14,21-25H2,1-2H3/t28-,30-,31+,36+,38+/m0/s1
InChIKeyYRITZHITOHUMLO-OZLXSTSPSA-N
XLogP6.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate with MolForge

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Related Compounds

methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10874765
methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10995600
methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 14750148
methyl (3aS,4S,11bS)-3-benzyl-4-[(2S)-3-bromo-2-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 25034167
methyl (3aR,4S,11bS)-3-benzyl-4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 11827719
methyl (3aS,4R,11bR)-3-benzyl-4-[2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 100975602
methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 15940444
methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10940969
methyl (3aR,11bS)-3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 11114543
methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 14750125
methyl (1R,12S,19S)-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 15450073
methyl (3aR,4R,11bR)-3-[(Z)-2-chlorobut-2-enyl]-4-hydroxy-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10571480

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate?
The IUPAC name of methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate (CID 10875972) is methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate.
What is the SMILES notation for methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate?
The canonical SMILES for methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@]23CCCN(Cc2ccccc2)[C@@H]3[C@@H]([C@H]2CCCC[C@H]2COS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate?
The InChIKey is YRITZHITOHUMLO-OZLXSTSPSA-N. The full InChI is InChI=1S/C38H44N2O5S/c1-26-17-19-29(20-18-26)46(42,43)45-25-28-13-6-7-14-30(28)31-23-32(37(41)44-2)35-38(33-15-8-9-16-34(33)39-35)21-10-22-40(36(31)38)24-27-11-4-3-5-12-27/h3-5,8-9,11-12,15-20,28,30-31,36,39H,6-7,10,13-14,21-25H2,1-2H3/t28-,30-,31+,36+,38+/m0/s1.
What are the key properties of methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate?
methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate has a molecular weight of 640.85 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate is sourced from PubChem (CID 10875972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).