4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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

C36H40N8O4 — CID 11365768

IUPAC4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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
SMILESCOc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H40N8O4/c1-23-10-8-11-24(2)31(23)44-34(45)26-22-37-35(40-33(26)43-28-13-7-6-12-27(28)39-36(43)44)38-25-20-29(46-4)32(30(21-25)47-5)48-19-9-14-42-17-15-41(3)16-18-42/h6-8,10-13,20-22H,9,14-19H2,1-5H3,(H,37,38,40)
InChIKeyIOGHGRWQKSUBIK-UHFFFAOYSA-N
MW648.77 g/mol
LogP4.98
Rot. Bonds10

About 4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 11365768) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 Name4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 CID11365768
Molecular FormulaC36H40N8O4
Molecular Weight648.77 g/mol
Exact Mass648.32
IUPAC Name4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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
SMILESCOc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H40N8O4/c1-23-10-8-11-24(2)31(23)44-34(45)26-22-37-35(40-33(26)43-28-13-7-6-12-27(28)39-36(43)44)38-25-20-29(46-4)32(30(21-25)47-5)48-19-9-14-42-17-15-41(3)16-18-42/h6-8,10-13,20-22H,9,14-19H2,1-5H3,(H,37,38,40)
InChIKeyIOGHGRWQKSUBIK-UHFFFAOYSA-N
XLogP4.98
TPSA111.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 11365768) is 4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 IOGHGRWQKSUBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-23-10-8-11-24(2)31(23)44-34(45)26-22-37-35(40-33(26)43-28-13-7-6-12-27(28)39-36(43)44)38-25-20-29(46-4)32(30(21-25)47-5)48-19-9-14-42-17-15-41(3)16-18-42/h6-8,10-13,20-22H,9,14-19H2,1-5H3,(H,37,38,40).
What are the key properties of 4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 648.77 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 11365768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).