3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione

C18H16N4O2 — CID 651577

IUPAC3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)c1
InChIInChI=1S/C18H16N4O2/c1-11-6-4-7-12(10-11)15-14-16(13-8-5-9-19-22(13)15)20(2)18(24)21(3)17(14)23/h4-10H,1-3H3
InChIKeyNLFRHTYVBGPXAK-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.86
Rot. Bonds1

About 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione

3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione (PubChem CID 651577) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
PubChem CID651577
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)c1
InChIInChI=1S/C18H16N4O2/c1-11-6-4-7-12(10-11)15-14-16(13-8-5-9-19-22(13)15)20(2)18(24)21(3)17(14)23/h4-10H,1-3H3
InChIKeyNLFRHTYVBGPXAK-UHFFFAOYSA-N
XLogP1.86
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 16069302
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 57400053
1,3-dimethyl-5-(3-methylphenyl)-6-(propan-2-yl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 663643
6-(2-hydroxyethyl)-1,3-dimethyl-5-(3-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664394
1,3-dimethyl-5-phenyl-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664477
1,3-dimethyl-5-(4-methylphenyl)-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664496
1,3,10-trimethylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione
CID 753710
3,9,11-trimethylpyrimido[5',4':3,4]pyrrolo[2,1-a]isoquinoline-10,12(9H,11H)-dione
CID 937357
6-Benzyl-1,3-dimethyl-5-p-tolyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 1992652
7,9-dimethyl-11-(3-methylphenyl)-6-propylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5015183
Ethyl 4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-1-carboxylate
CID 5307978
1-Cyclohexyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
CID 6619939

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
The IUPAC name of 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione (CID 651577) is 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione.
What is the SMILES notation for 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
The canonical SMILES for 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)c1.
What is the InChIKey of 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
The InChIKey is NLFRHTYVBGPXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-11-6-4-7-12(10-11)15-14-16(13-8-5-9-19-22(13)15)20(2)18(24)21(3)17(14)23/h4-10H,1-3H3.
What are the key properties of 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione has a molecular weight of 320.35 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-8-(3-methylphenyl)-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione is sourced from PubChem (CID 651577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).