11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

C29H31N5O2 — CID 136644099

IUPAC11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CCN(C)CC4)c4ccccc4c3c12
InChIInChI=1S/C29H31N5O2/c1-19-18-30-28-24(19)25-22-6-3-4-7-23(22)34(13-5-12-33-16-14-32(2)15-17-33)29(36)26(25)27(31-28)20-8-10-21(35)11-9-20/h3-4,6-11,18,35H,5,12-17H2,1-2H3,(H,30,31)
InChIKeyXUHHZARWUBJWFG-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.35
Rot. Bonds5

About 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (PubChem CID 136644099) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
PubChem CID136644099
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CCN(C)CC4)c4ccccc4c3c12
InChIInChI=1S/C29H31N5O2/c1-19-18-30-28-24(19)25-22-6-3-4-7-23(22)34(13-5-12-33-16-14-32(2)15-17-33)29(36)26(25)27(31-28)20-8-10-21(35)11-9-20/h3-4,6-11,18,35H,5,12-17H2,1-2H3,(H,30,31)
InChIKeyXUHHZARWUBJWFG-UHFFFAOYSA-N
XLogP4.35
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The IUPAC name of 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (CID 136644099) is 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.
What is the SMILES notation for 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The canonical SMILES for 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CCN(C)CC4)c4ccccc4c3c12.
What is the InChIKey of 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The InChIKey is XUHHZARWUBJWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-19-18-30-28-24(19)25-22-6-3-4-7-23(22)34(13-5-12-33-16-14-32(2)15-17-33)29(36)26(25)27(31-28)20-8-10-21(35)11-9-20/h3-4,6-11,18,35H,5,12-17H2,1-2H3,(H,30,31).
What are the key properties of 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one has a molecular weight of 481.60 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is sourced from PubChem (CID 136644099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).