17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

C30H31N9O — CID 90768413

About 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (PubChem CID 90768413) has the molecular formula C30H31N9O and a molecular weight of 533.64 g/mol. Its IUPAC name is 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

Molecular Properties

• Compound Name: 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• PubChem CID: 90768413
• Molecular Formula: C30H31N9O
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.27
• IUPAC Name: 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• SMILES: Cc1cc(Nc2ncc3c(=O)n4c(nc3n2)c2ccccc2n4C2=CC(C)CC=N2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C30H31N9O/c1-19-10-11-31-26(16-19)38-25-7-5-4-6-22(25)28-34-27-23(29(40)39(28)38)18-32-30(35-27)33-21-8-9-24(20(2)17-21)37-14-12-36(3)13-15-37/h4-9,11,16-19H,10,12-15H2,1-3H3,(H,32,33,35)
• InChIKey: IESDVIJXCMIGPI-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The IUPAC name of 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (CID 90768413) is 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

What is the SMILES notation for 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The canonical SMILES for 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is Cc1cc(Nc2ncc3c(=O)n4c(nc3n2)c2ccccc2n4C2=CC(C)CC=N2)ccc1N1CCN(C)CC1.

What is the InChIKey of 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The InChIKey is IESDVIJXCMIGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O/c1-19-10-11-31-26(16-19)38-25-7-5-4-6-22(25)28-34-27-23(29(40)39(28)38)18-32-30(35-27)33-21-8-9-24(20(2)17-21)37-14-12-36(3)13-15-37/h4-9,11,16-19H,10,12-15H2,1-3H3,(H,32,33,35).

What are the key properties of 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one has a molecular weight of 533.64 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-methyl-3,4-dihydropyridin-6-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is sourced from PubChem (CID 90768413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).