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

C30H29N7O2 — CID 11752715

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

4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 11752715) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 Name: 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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: 11752715
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
• SMILES: Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n2c3ccccc3nc12
• InChI: InChI=1S/C30H29N7O2/c1-19-8-7-9-20(2)26(19)37-28(38)23-18-31-29(32-21-12-14-22(15-13-21)39-17-16-35(3)4)34-27(23)36-25-11-6-5-10-24(25)33-30(36)37/h5-15,18H,16-17H2,1-4H3,(H,31,32,34)
• InChIKey: MRZJQHJHMLBKTE-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 89.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 11752715) is 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n2c3ccccc3nc12.

What is the InChIKey of 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 MRZJQHJHMLBKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-19-8-7-9-20(2)26(19)37-28(38)23-18-31-29(32-21-12-14-22(15-13-21)39-17-16-35(3)4)34-27(23)36-25-11-6-5-10-24(25)33-30(36)37/h5-15,18H,16-17H2,1-4H3,(H,31,32,34).

What are the key properties of 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?

4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 519.61 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-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 11752715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).