methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate

C24H25NO6S — CID 132938612

IUPACmethyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(O)c1c(n(S(=O)(=O)c3ccc(C)cc3)c3ccc(OC)cc13)C2
InChIInChI=1S/C24H25NO6S/c1-15-5-8-17(9-6-15)32(28,29)25-19-10-7-16(30-2)13-18(19)21-20(25)14-23(22(26)31-3)11-4-12-24(21,23)27/h5-10,13,27H,4,11-12,14H2,1-3H3/t23-,24-/m1/s1
InChIKeyBKPJOZIUZXMLJM-DNQXCXABSA-N
MW455.53 g/mol
LogP3.28
Rot. Bonds4

About methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate

methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate (PubChem CID 132938612) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
PubChem CID132938612
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Namemethyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(O)c1c(n(S(=O)(=O)c3ccc(C)cc3)c3ccc(OC)cc13)C2
InChIInChI=1S/C24H25NO6S/c1-15-5-8-17(9-6-15)32(28,29)25-19-10-7-16(30-2)13-18(19)21-20(25)14-23(22(26)31-3)11-4-12-24(21,23)27/h5-10,13,27H,4,11-12,14H2,1-3H3/t23-,24-/m1/s1
InChIKeyBKPJOZIUZXMLJM-DNQXCXABSA-N
XLogP3.28
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate with MolForge

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Related Compounds

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CID 71722470
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CID 175117828
9-[4-(3,6-dimethoxycarbazol-9-yl)sulfonylphenyl]-3,6-dimethoxycarbazole
CID 146530442
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate
CID 53491443
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
5-methoxy-1-(4-methylphenyl)sulfonyl-2H-indazol-3-one
CID 110169571
2,4-bis(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylindole
CID 102128726
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
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(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
CID 59364327
N-[(2S)-2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125463928

Frequently Asked Questions

What is the IUPAC name of methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate?
The IUPAC name of methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate (CID 132938612) is methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate.
What is the SMILES notation for methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate?
The canonical SMILES for methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate is COC(=O)[C@]12CCC[C@@]1(O)c1c(n(S(=O)(=O)c3ccc(C)cc3)c3ccc(OC)cc13)C2.
What is the InChIKey of methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate?
The InChIKey is BKPJOZIUZXMLJM-DNQXCXABSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-15-5-8-17(9-6-15)32(28,29)25-19-10-7-16(30-2)13-18(19)21-20(25)14-23(22(26)31-3)11-4-12-24(21,23)27/h5-10,13,27H,4,11-12,14H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate?
methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate is sourced from PubChem (CID 132938612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).