15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate

C35H35N3O6 — CID 134947794

IUPAC15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2c(C)c3ccccc3n2C)[C@]23CCN(C(=O)Oc4ccccc4)[C@]12N(C)c1ccccc13
InChIInChI=1S/C35H35N3O6/c1-22-24-15-9-11-17-27(24)36(2)29(22)26-21-34(30(39)42-4,31(40)43-5)35-33(26,25-16-10-12-18-28(25)37(35)3)19-20-38(35)32(41)44-23-13-7-6-8-14-23/h6-18,26H,19-21H2,1-5H3/t26-,33-,35+/m1/s1
InChIKeyUXHOZDPZVHEXDQ-WCLFVPJXSA-N
MW593.68 g/mol
LogP5.30
Rot. Bonds4

About 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate

15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate (PubChem CID 134947794) has the molecular formula C35H35N3O6 and a molecular weight of 593.68 g/mol. Its IUPAC name is 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate.

Molecular Properties

Compound Name15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate
PubChem CID134947794
Molecular FormulaC35H35N3O6
Molecular Weight593.68 g/mol
Exact Mass593.25
IUPAC Name15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2c(C)c3ccccc3n2C)[C@]23CCN(C(=O)Oc4ccccc4)[C@]12N(C)c1ccccc13
InChIInChI=1S/C35H35N3O6/c1-22-24-15-9-11-17-27(24)36(2)29(22)26-21-34(30(39)42-4,31(40)43-5)35-33(26,25-16-10-12-18-28(25)37(35)3)19-20-38(35)32(41)44-23-13-7-6-8-14-23/h6-18,26H,19-21H2,1-5H3/t26-,33-,35+/m1/s1
InChIKeyUXHOZDPZVHEXDQ-WCLFVPJXSA-N
XLogP5.30
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate with MolForge

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Related Compounds

dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate
CID 11824795
dimethyl (1R,9S,14S)-8-methyl-14-[(E)-2-phenylethenyl]-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate
CID 10906392
methyl (1R,9R,15R,16S,18R,21R)-15-methoxy-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 101287774
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
dimethyl 18-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 75010320
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210
methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
CID 5383331
1-methylspiro[2,3-dihydroquinoline-4,2'-cyclopropane]-1'-carboxylic acid
CID 84682733
dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 71567947
methyl 4-(1,2-dimethylindole-3-carbonyl)piperazine-1-carboxylate
CID 110803299
methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate
CID 134947230
dimethyl 7,10-dimethyl-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
CID 135033462

Frequently Asked Questions

What is the IUPAC name of 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate?
The IUPAC name of 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate (CID 134947794) is 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate.
What is the SMILES notation for 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate?
The canonical SMILES for 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate is COC(=O)C1(C(=O)OC)C[C@H](c2c(C)c3ccccc3n2C)[C@]23CCN(C(=O)Oc4ccccc4)[C@]12N(C)c1ccccc13.
What is the InChIKey of 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate?
The InChIKey is UXHOZDPZVHEXDQ-WCLFVPJXSA-N. The full InChI is InChI=1S/C35H35N3O6/c1-22-24-15-9-11-17-27(24)36(2)29(22)26-21-34(30(39)42-4,31(40)43-5)35-33(26,25-16-10-12-18-28(25)37(35)3)19-20-38(35)32(41)44-23-13-7-6-8-14-23/h6-18,26H,19-21H2,1-5H3/t26-,33-,35+/m1/s1.
What are the key properties of 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate?
15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate has a molecular weight of 593.68 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-O,15-O'-dimethyl 10-O-phenyl (1S,9S,13S)-13-(1,3-dimethylindol-2-yl)-8-methyl-8,10-diazatetracyclo[7.3.3.01,9.02,7]pentadeca-2,4,6-triene-10,15,15-tricarboxylate is sourced from PubChem (CID 134947794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).