6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene

C16H17N5 — CID 137193910

IUPAC6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCc1ccc(C2c3c(n[nH]c3C)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H17N5/c1-8-4-6-11(7-5-8)14-12-9(2)18-20-15(12)17-16-13(14)10(3)19-21-16/h4-7,14H,1-3H3,(H3,17,18,19,20,21)
InChIKeySMKRHPXRAHQQIZ-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.30
Rot. Bonds1

About 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene

6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene (PubChem CID 137193910) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.

Molecular Properties

Compound Name6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
PubChem CID137193910
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCc1ccc(C2c3c(n[nH]c3C)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H17N5/c1-8-4-6-11(7-5-8)14-12-9(2)18-20-15(12)17-16-13(14)10(3)19-21-16/h4-7,14H,1-3H3,(H3,17,18,19,20,21)
InChIKeySMKRHPXRAHQQIZ-UHFFFAOYSA-N
XLogP3.30
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol
CID 137178180
8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137178188
(8S)-8-(4-chlorophenyl)-6-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
CID 135898236
(8S)-6-methyl-8-[4-[(8S)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930187
(8R)-6-methyl-8-[4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930189
6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137178190
8-(2,4-dichlorophenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137178184
(8S)-8-(4-chlorophenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930131
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563
(8S)-6-methyl-8-(4-propan-2-ylphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930079
4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 135548155
4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]benzoic acid
CID 135930082

Frequently Asked Questions

What is the IUPAC name of 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The IUPAC name of 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene (CID 137193910) is 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.
What is the SMILES notation for 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The canonical SMILES for 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is Cc1ccc(C2c3c(n[nH]c3C)Nc3n[nH]c(C)c32)cc1.
What is the InChIKey of 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The InChIKey is SMKRHPXRAHQQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-8-4-6-11(7-5-8)14-12-9(2)18-20-15(12)17-16-13(14)10(3)19-21-16/h4-7,14H,1-3H3,(H3,17,18,19,20,21).
What are the key properties of 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene has a molecular weight of 279.35 g/mol, XLogP of 3.30, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is sourced from PubChem (CID 137193910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).