8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C22H25N3 — CID 144670467

IUPAC8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)C1=CC(n2c3ccncc3c3cnccc32)=CC(C(C)C)C1
InChIInChI=1S/C22H25N3/c1-14(2)16-9-17(15(3)4)11-18(10-16)25-21-5-7-23-12-19(21)20-13-24-8-6-22(20)25/h5-8,10-16H,9H2,1-4H3
InChIKeyABZQSPAUTXYQSK-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.68
Rot. Bonds3

About 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 144670467) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID144670467
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)C1=CC(n2c3ccncc3c3cnccc32)=CC(C(C)C)C1
InChIInChI=1S/C22H25N3/c1-14(2)16-9-17(15(3)4)11-18(10-16)25-21-5-7-23-12-19(21)20-13-24-8-6-22(20)25/h5-8,10-16H,9H2,1-4H3
InChIKeyABZQSPAUTXYQSK-UHFFFAOYSA-N
XLogP5.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

8-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)cyclohexa-1,3-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 144738788
CID 102142656
CID 102142656
8-hydroxy-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 118518246
8-(4a,4b-dihydrotriphenylen-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 123506605
8-[4-[[4-[[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59344142
8-[4-(4-methylphenyl)phenyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 143216225
(13-methyl-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-10-yl)-triphenylsilane
CID 59221941
5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole
CID 144748457
1,4-di(propan-2-yl)-2,6-naphthyridine
CID 130377986
10-pyrido[4,3-b]indol-5-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517601
10-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517602
8-carbazol-9-yl-5-phenylpyrido[4,3-b]indole
CID 149133438

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 144670467) is 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC(C)C1=CC(n2c3ccncc3c3cnccc32)=CC(C(C)C)C1.
What is the InChIKey of 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ABZQSPAUTXYQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-14(2)16-9-17(15(3)4)11-18(10-16)25-21-5-7-23-12-19(21)20-13-24-8-6-22(20)25/h5-8,10-16H,9H2,1-4H3.
What are the key properties of 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 331.46 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 144670467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).