16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C26H25N5 — CID 986230

IUPAC16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CCN(Cc4ccccc4)CC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C26H25N5/c27-17-22-20-9-6-10-21(20)26(31-24-12-5-4-11-23(24)28-25(22)31)30-15-13-29(14-16-30)18-19-7-2-1-3-8-19/h1-5,7-8,11-12H,6,9-10,13-16,18H2
InChIKeyRSMWYEYUSJQMDU-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.17
Rot. Bonds3

About 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 986230) has the molecular formula C26H25N5 and a molecular weight of 407.52 g/mol. Its IUPAC name is 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID986230
Molecular FormulaC26H25N5
Molecular Weight407.52 g/mol
Exact Mass407.21
IUPAC Name16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CCN(Cc4ccccc4)CC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C26H25N5/c27-17-22-20-9-6-10-21(20)26(31-24-12-5-4-11-23(24)28-25(22)31)30-15-13-29(14-16-30)18-19-7-2-1-3-8-19/h1-5,7-8,11-12H,6,9-10,13-16,18H2
InChIKeyRSMWYEYUSJQMDU-UHFFFAOYSA-N
XLogP4.17
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile with MolForge

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Related Compounds

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CID 58880626
11-(2-Methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 3157187
13-Amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
CID 699043
1-Benzyl-2-phenylbenzimidazole
CID 1221687
N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 1043331
1-(3-Morpholin-4-ylpropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157185
1,2-dibenzyl-1H-1,3-benzodiazole
CID 1350539
1-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile
CID 3159270
2-amino-1-[2-(4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
CID 853286
3,7-Diphenylimidazo[1,2-a]pyridine
CID 5329339
7-Phenyl-3-(pyridin-4-yl)imidazo[1,2-a]pyridine
CID 5329340
Imidazopyridine 10b
CID 5329341

Frequently Asked Questions

What is the IUPAC name of 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 986230) is 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is N#Cc1c2c(c(N3CCN(Cc4ccccc4)CC3)n3c1nc1ccccc13)CCC2.
What is the InChIKey of 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is RSMWYEYUSJQMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5/c27-17-22-20-9-6-10-21(20)26(31-24-12-5-4-11-23(24)28-25(22)31)30-15-13-29(14-16-30)18-19-7-2-1-3-8-19/h1-5,7-8,11-12H,6,9-10,13-16,18H2.
What are the key properties of 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-benzylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 986230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).