12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile

C22H17N5 — CID 10383308

IUPAC12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile
SMILESCc1ccc(C2Nc3ccccc3-n3ncc(C#N)c3-n3cccc32)cc1
InChIInChI=1S/C22H17N5/c1-15-8-10-16(11-9-15)21-20-7-4-12-26(20)22-17(13-23)14-24-27(22)19-6-3-2-5-18(19)25-21/h2-12,14,21,25H,1H3
InChIKeyBOQCFWRBNLLTEI-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.36
Rot. Bonds1

About 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile

12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile (PubChem CID 10383308) has the molecular formula C22H17N5 and a molecular weight of 351.41 g/mol. Its IUPAC name is 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile.

Molecular Properties

Compound Name12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile
PubChem CID10383308
Molecular FormulaC22H17N5
Molecular Weight351.41 g/mol
Exact Mass351.15
IUPAC Name12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile
SMILESCc1ccc(C2Nc3ccccc3-n3ncc(C#N)c3-n3cccc32)cc1
InChIInChI=1S/C22H17N5/c1-15-8-10-16(11-9-15)21-20-7-4-12-26(20)22-17(13-23)14-24-27(22)19-6-3-2-5-18(19)25-21/h2-12,14,21,25H,1H3
InChIKeyBOQCFWRBNLLTEI-UHFFFAOYSA-N
XLogP4.36
TPSA58.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile with MolForge

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Related Compounds

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(5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
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(5R,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786206
(1S)-1-(4-methylphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 2049356
1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
CID 168708856
(9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874243
(9R)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873924
(9S)-5-ethyl-9-(4-methylphenyl)-3-phenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892371
(9S)-N-benzyl-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874267
1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile?
The IUPAC name of 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile (CID 10383308) is 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile.
What is the SMILES notation for 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile?
The canonical SMILES for 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile is Cc1ccc(C2Nc3ccccc3-n3ncc(C#N)c3-n3cccc32)cc1.
What is the InChIKey of 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile?
The InChIKey is BOQCFWRBNLLTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5/c1-15-8-10-16(11-9-15)21-20-7-4-12-26(20)22-17(13-23)14-24-27(22)19-6-3-2-5-18(19)25-21/h2-12,14,21,25H,1H3.
What are the key properties of 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile?
12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylphenyl)-2,3,7,13-tetrazatetracyclo[12.4.0.02,6.07,11]octadeca-1(18),3,5,8,10,14,16-heptaene-5-carbonitrile is sourced from PubChem (CID 10383308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).