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

C34H36N8O3 — CID 11204217

IUPAC9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C34H36N8O3/c1-22-8-7-9-23(2)30(22)42-32(43)25-21-35-33(38-31(25)41-27-11-6-5-10-26(27)37-34(41)42)36-24-12-13-28(29(20-24)44-4)45-19-18-40-16-14-39(3)15-17-40/h5-13,20-21H,14-19H2,1-4H3,(H,35,36,38)
InChIKeyUOOYLPNPSPMGPL-UHFFFAOYSA-N
MW604.72 g/mol
LogP4.58
Rot. Bonds8

About 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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 11204217) has the molecular formula C34H36N8O3 and a molecular weight of 604.72 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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 CID11204217
Molecular FormulaC34H36N8O3
Molecular Weight604.72 g/mol
Exact Mass604.29
IUPAC Name9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C34H36N8O3/c1-22-8-7-9-23(2)30(22)42-32(43)25-21-35-33(38-31(25)41-27-11-6-5-10-26(27)37-34(41)42)36-24-12-13-28(29(20-24)44-4)45-19-18-40-16-14-39(3)15-17-40/h5-13,20-21H,14-19H2,1-4H3,(H,35,36,38)
InChIKeyUOOYLPNPSPMGPL-UHFFFAOYSA-N
XLogP4.58
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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 11204217) is 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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)ccc1OCCN1CCN(C)CC1.
What is the InChIKey of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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 UOOYLPNPSPMGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O3/c1-22-8-7-9-23(2)30(22)42-32(43)25-21-35-33(38-31(25)41-27-11-6-5-10-26(27)37-34(41)42)36-24-12-13-28(29(20-24)44-4)45-19-18-40-16-14-39(3)15-17-40/h5-13,20-21H,14-19H2,1-4H3,(H,35,36,38).
What are the key properties of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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 604.72 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-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 11204217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).