5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C39H42N10 — CID 71455225

IUPAC5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1
InChIInChI=1S/C39H42N10/c1-44-11-15-46(16-12-44)30-5-7-32-34(21-30)42-38(40-32)26-3-9-36-28(19-26)23-48-25-49(36)24-29-20-27(4-10-37(29)48)39-41-33-8-6-31(22-35(33)43-39)47-17-13-45(2)14-18-47/h3-10,19-22H,11-18,23-25H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyBQHSBLWTTZFILH-UHFFFAOYSA-N
MW650.84 g/mol
LogP5.57
Rot. Bonds4

About 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 71455225) has the molecular formula C39H42N10 and a molecular weight of 650.84 g/mol. Its IUPAC name is 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID71455225
Molecular FormulaC39H42N10
Molecular Weight650.84 g/mol
Exact Mass650.36
IUPAC Name5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1
InChIInChI=1S/C39H42N10/c1-44-11-15-46(16-12-44)30-5-7-32-34(21-30)42-38(40-32)26-3-9-36-28(19-26)23-48-25-49(36)24-29-20-27(4-10-37(29)48)39-41-33-8-6-31(22-35(33)43-39)47-17-13-45(2)14-18-47/h3-10,19-22H,11-18,23-25H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyBQHSBLWTTZFILH-UHFFFAOYSA-N
XLogP5.57
TPSA76.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 71455225) is 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is CN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1.
What is the InChIKey of 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is BQHSBLWTTZFILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N10/c1-44-11-15-46(16-12-44)30-5-7-32-34(21-30)42-38(40-32)26-3-9-36-28(19-26)23-48-25-49(36)24-29-20-27(4-10-37(29)48)39-41-33-8-6-31(22-35(33)43-39)47-17-13-45(2)14-18-47/h3-10,19-22H,11-18,23-25H2,1-2H3,(H,40,42)(H,41,43).
What are the key properties of 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 650.84 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 71455225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).