(17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine

C36H34N6O3 — CID 136846237

IUPAC(17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
SMILESCOc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3/C(=N/c4ccc(C)cc4C)Nc4ccccc4N32)cc(OC)c1OC
InChIInChI=1S/C36H34N6O3/c1-21-16-17-26(22(2)18-21)37-34-36-39-35-31(23(3)40-42(35)25-12-8-7-9-13-25)32(41(36)28-15-11-10-14-27(28)38-34)24-19-29(43-4)33(45-6)30(20-24)44-5/h7-20,32H,1-6H3,(H,37,38)/t32-/m0/s1
InChIKeyKGXKYNAJSSDOJL-YTTGMZPUSA-N
MW598.71 g/mol
LogP7.62
Rot. Bonds6

About (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine

(17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine (PubChem CID 136846237) has the molecular formula C36H34N6O3 and a molecular weight of 598.71 g/mol. Its IUPAC name is (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine.

Molecular Properties

Compound Name(17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
PubChem CID136846237
Molecular FormulaC36H34N6O3
Molecular Weight598.71 g/mol
Exact Mass598.27
IUPAC Name(17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
SMILESCOc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3/C(=N/c4ccc(C)cc4C)Nc4ccccc4N32)cc(OC)c1OC
InChIInChI=1S/C36H34N6O3/c1-21-16-17-26(22(2)18-21)37-34-36-39-35-31(23(3)40-42(35)25-12-8-7-9-13-25)32(41(36)28-15-11-10-14-27(28)38-34)24-19-29(43-4)33(45-6)30(20-24)44-5/h7-20,32H,1-6H3,(H,37,38)/t32-/m0/s1
InChIKeyKGXKYNAJSSDOJL-YTTGMZPUSA-N
XLogP7.62
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
The IUPAC name of (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine (CID 136846237) is (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine.
What is the SMILES notation for (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
The canonical SMILES for (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine is COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3/C(=N/c4ccc(C)cc4C)Nc4ccccc4N32)cc(OC)c1OC.
What is the InChIKey of (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
The InChIKey is KGXKYNAJSSDOJL-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H34N6O3/c1-21-16-17-26(22(2)18-21)37-34-36-39-35-31(23(3)40-42(35)25-12-8-7-9-13-25)32(41(36)28-15-11-10-14-27(28)38-34)24-19-29(43-4)33(45-6)30(20-24)44-5/h7-20,32H,1-6H3,(H,37,38)/t32-/m0/s1.
What are the key properties of (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
(17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine has a molecular weight of 598.71 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine is sourced from PubChem (CID 136846237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).