N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C33H28N6O2 — CID 3739732

About N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 3739732) has the molecular formula C33H28N6O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• PubChem CID: 3739732
• Molecular Formula: C33H28N6O2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• SMILES: COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)c(OC)c1
• InChI: InChI=1S/C33H28N6O2/c1-21-29-30(22-12-6-4-7-13-22)38-27-17-11-10-16-25(27)34-31(35-26-19-18-24(40-2)20-28(26)41-3)33(38)36-32(29)39(37-21)23-14-8-5-9-15-23/h4-20,30H,1-3H3,(H,34,35)
• InChIKey: OBZZMUXJPDYTSX-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 76.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The IUPAC name of N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 3739732) is N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)c(OC)c1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The InChIKey is OBZZMUXJPDYTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O2/c1-21-29-30(22-12-6-4-7-13-22)38-27-17-11-10-16-25(27)34-31(35-26-19-18-24(40-2)20-28(26)41-3)33(38)36-32(29)39(37-21)23-14-8-5-9-15-23/h4-20,30H,1-3H3,(H,34,35).

What are the key properties of N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 540.63 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 3739732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).