5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one

C26H27N7O2 — CID 136644142

IUPAC5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
SMILESCCOc1ccc(-c2nc3n[nH]c(C)c3c3c2c(=O)[nH]c2cc(N4CCN(N)CC4)ccc23)cc1
InChIInChI=1S/C26H27N7O2/c1-3-35-18-7-4-16(5-8-18)24-23-22(21-15(2)30-31-25(21)29-24)19-9-6-17(14-20(19)28-26(23)34)32-10-12-33(27)13-11-32/h4-9,14H,3,10-13,27H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyBSJYPUHLBMTEKI-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.32
Rot. Bonds4

About 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one

5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one (PubChem CID 136644142) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one.

Molecular Properties

Compound Name5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
PubChem CID136644142
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
SMILESCCOc1ccc(-c2nc3n[nH]c(C)c3c3c2c(=O)[nH]c2cc(N4CCN(N)CC4)ccc23)cc1
InChIInChI=1S/C26H27N7O2/c1-3-35-18-7-4-16(5-8-18)24-23-22(21-15(2)30-31-25(21)29-24)19-9-6-17(14-20(19)28-26(23)34)32-10-12-33(27)13-11-32/h4-9,14H,3,10-13,27H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyBSJYPUHLBMTEKI-UHFFFAOYSA-N
XLogP3.32
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The IUPAC name of 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one (CID 136644142) is 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one.
What is the SMILES notation for 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The canonical SMILES for 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one is CCOc1ccc(-c2nc3n[nH]c(C)c3c3c2c(=O)[nH]c2cc(N4CCN(N)CC4)ccc23)cc1.
What is the InChIKey of 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The InChIKey is BSJYPUHLBMTEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-3-35-18-7-4-16(5-8-18)24-23-22(21-15(2)30-31-25(21)29-24)19-9-6-17(14-20(19)28-26(23)34)32-10-12-33(27)13-11-32/h4-9,14H,3,10-13,27H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one has a molecular weight of 469.55 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one is sourced from PubChem (CID 136644142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).