5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene

C23H23N7 — CID 59490729

IUPAC5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene
SMILESc1ccc(CN2CCN(c3ncc4c(n3)CCc3cnc5[nH]ncc5c3-4)CC2)cc1
InChIInChI=1S/C23H23N7/c1-2-4-16(5-3-1)15-29-8-10-30(11-9-29)23-25-13-18-20(27-23)7-6-17-12-24-22-19(21(17)18)14-26-28-22/h1-5,12-14H,6-11,15H2,(H,24,26,28)
InChIKeyLGAZTHBNROZQRP-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.84
Rot. Bonds3

About 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene

5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene (PubChem CID 59490729) has the molecular formula C23H23N7 and a molecular weight of 397.49 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene
PubChem CID59490729
Molecular FormulaC23H23N7
Molecular Weight397.49 g/mol
Exact Mass397.20
IUPAC Name5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene
SMILESc1ccc(CN2CCN(c3ncc4c(n3)CCc3cnc5[nH]ncc5c3-4)CC2)cc1
InChIInChI=1S/C23H23N7/c1-2-4-16(5-3-1)15-29-8-10-30(11-9-29)23-25-13-18-20(27-23)7-6-17-12-24-22-19(21(17)18)14-26-28-22/h1-5,12-14H,6-11,15H2,(H,24,26,28)
InChIKeyLGAZTHBNROZQRP-UHFFFAOYSA-N
XLogP2.84
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene (CID 59490729) is 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene is c1ccc(CN2CCN(c3ncc4c(n3)CCc3cnc5[nH]ncc5c3-4)CC2)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene?
The InChIKey is LGAZTHBNROZQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7/c1-2-4-16(5-3-1)15-29-8-10-30(11-9-29)23-25-13-18-20(27-23)7-6-17-12-24-22-19(21(17)18)14-26-28-22/h1-5,12-14H,6-11,15H2,(H,24,26,28).
What are the key properties of 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene?
5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene has a molecular weight of 397.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene is sourced from PubChem (CID 59490729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).