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

C27H27N5O2 — CID 136644101

IUPAC11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-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(CCN4CCNCC4)c4ccccc4c3c12
InChIInChI=1S/C27H27N5O2/c1-17-16-29-26-22(17)23-20-4-2-3-5-21(20)32(15-14-31-12-10-28-11-13-31)27(34)24(23)25(30-26)18-6-8-19(33)9-7-18/h2-9,16,28,33H,10-15H2,1H3,(H,29,30)
InChIKeyPATXTVZUWWBADI-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.62
Rot. Bonds4

About 11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-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-(2-piperazin-1-ylethyl)-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 136644101) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-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-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
PubChem CID136644101
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-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(CCN4CCNCC4)c4ccccc4c3c12
InChIInChI=1S/C27H27N5O2/c1-17-16-29-26-22(17)23-20-4-2-3-5-21(20)32(15-14-31-12-10-28-11-13-31)27(34)24(23)25(30-26)18-6-8-19(33)9-7-18/h2-9,16,28,33H,10-15H2,1H3,(H,29,30)
InChIKeyPATXTVZUWWBADI-UHFFFAOYSA-N
XLogP3.62
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-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-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (CID 136644101) is 11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-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-(2-piperazin-1-ylethyl)-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-(2-piperazin-1-ylethyl)-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(CCN4CCNCC4)c4ccccc4c3c12.
What is the InChIKey of 11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-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 PATXTVZUWWBADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-17-16-29-26-22(17)23-20-4-2-3-5-21(20)32(15-14-31-12-10-28-11-13-31)27(34)24(23)25(30-26)18-6-8-19(33)9-7-18/h2-9,16,28,33H,10-15H2,1H3,(H,29,30).
What are the key properties of 11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-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-(2-piperazin-1-ylethyl)-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 453.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-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 136644101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).