11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

C31H34N6O2 — CID 136644103

IUPAC11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(N5CCN(C6CCN(C)CC6)CC5)ccc4c3c12
InChIInChI=1S/C31H34N6O2/c1-19-18-32-30-26(19)27-24-8-5-22(37-15-13-36(14-16-37)21-9-11-35(2)12-10-21)17-25(24)33-31(39)28(27)29(34-30)20-3-6-23(38)7-4-20/h3-8,17-18,21,38H,9-16H2,1-2H3,(H,32,34)(H,33,39)
InChIKeyBGCUYQGAHZTCMF-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.45
Rot. Bonds3

About 11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 136644103) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
PubChem CID136644103
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(N5CCN(C6CCN(C)CC6)CC5)ccc4c3c12
InChIInChI=1S/C31H34N6O2/c1-19-18-32-30-26(19)27-24-8-5-22(37-15-13-36(14-16-37)21-9-11-35(2)12-10-21)17-25(24)33-31(39)28(27)29(34-30)20-3-6-23(38)7-4-20/h3-8,17-18,21,38H,9-16H2,1-2H3,(H,32,34)(H,33,39)
InChIKeyBGCUYQGAHZTCMF-UHFFFAOYSA-N
XLogP4.45
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.45
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-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The IUPAC name of 11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 136644103) is 11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.
What is the SMILES notation for 11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The canonical SMILES for 11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(N5CCN(C6CCN(C)CC6)CC5)ccc4c3c12.
What is the InChIKey of 11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The InChIKey is BGCUYQGAHZTCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-19-18-32-30-26(19)27-24-8-5-22(37-15-13-36(14-16-37)21-9-11-35(2)12-10-21)17-25(24)33-31(39)28(27)29(34-30)20-3-6-23(38)7-4-20/h3-8,17-18,21,38H,9-16H2,1-2H3,(H,32,34)(H,33,39).
What are the key properties of 11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
11-(4-hydroxyphenyl)-16-methyl-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 522.65 g/mol, XLogP of 4.45, 3 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-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 136644103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).