9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

C29H26N6O4 — CID 11785748

IUPAC9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCOc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OC
InChIInChI=1S/C29H26N6O4/c1-16-9-8-10-17(2)24(16)35-27(36)19-15-30-28(31-18-13-22(37-3)25(39-5)23(14-18)38-4)33-26(19)34-21-12-7-6-11-20(21)32-29(34)35/h6-15H,1-5H3,(H,30,31,33)
InChIKeyOSSISQQUQBLCRH-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.97
Rot. Bonds6

About 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (PubChem CID 11785748) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
PubChem CID11785748
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCOc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OC
InChIInChI=1S/C29H26N6O4/c1-16-9-8-10-17(2)24(16)35-27(36)19-15-30-28(31-18-13-22(37-3)25(39-5)23(14-18)38-4)33-26(19)34-21-12-7-6-11-20(21)32-29(34)35/h6-15H,1-5H3,(H,30,31,33)
InChIKeyOSSISQQUQBLCRH-UHFFFAOYSA-N
XLogP4.97
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The IUPAC name of 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (CID 11785748) is 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.
What is the SMILES notation for 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The canonical SMILES for 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OC.
What is the InChIKey of 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The InChIKey is OSSISQQUQBLCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-16-9-8-10-17(2)24(16)35-27(36)19-15-30-28(31-18-13-22(37-3)25(39-5)23(14-18)38-4)33-26(19)34-21-12-7-6-11-20(21)32-29(34)35/h6-15H,1-5H3,(H,30,31,33).
What are the key properties of 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one has a molecular weight of 522.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is sourced from PubChem (CID 11785748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).