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

C16H17N5O — CID 137178188

IUPAC8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCOc1ccc(C2c3c(n[nH]c3C)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H17N5O/c1-8-12-14(10-4-6-11(22-3)7-5-10)13-9(2)19-21-16(13)17-15(12)20-18-8/h4-7,14H,1-3H3,(H3,17,18,19,20,21)
InChIKeyJPXBPUUDOPVUNP-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.00
Rot. Bonds2

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

8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene (PubChem CID 137178188) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
PubChem CID137178188
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCOc1ccc(C2c3c(n[nH]c3C)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H17N5O/c1-8-12-14(10-4-6-11(22-3)7-5-10)13-9(2)19-21-16(13)17-15(12)20-18-8/h4-7,14H,1-3H3,(H3,17,18,19,20,21)
InChIKeyJPXBPUUDOPVUNP-UHFFFAOYSA-N
XLogP3.00
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione
CID 139215962
(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
(4R)-4-(4-methoxyphenyl)-3-methyl-5-nitro-2,4-dihydropyrano[2,3-c]pyrazol-6-amine
CID 902403
4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-amine;hydrochloride
CID 75530669
[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 54851145
(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
5-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 73438724
4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione
CID 135867412

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The IUPAC name of 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) is 8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.
What is the SMILES notation for 8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The canonical SMILES for 8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is COc1ccc(C2c3c(n[nH]c3C)Nc3n[nH]c(C)c32)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The InChIKey is JPXBPUUDOPVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-8-12-14(10-4-6-11(22-3)7-5-10)13-9(2)19-21-16(13)17-15(12)20-18-8/h4-7,14H,1-3H3,(H3,17,18,19,20,21).
What are the key properties of 8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene has a molecular weight of 295.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is sourced from PubChem (CID 137178188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).