(3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone

C18H18N4O — CID 90628348

IUPAC(3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cccc(C(=O)N2CCc3c(cnc4cc(C)nn34)C2)c1
InChIInChI=1S/C18H18N4O/c1-12-4-3-5-14(8-12)18(23)21-7-6-16-15(11-21)10-19-17-9-13(2)20-22(16)17/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyNHPNWLYKQSOWCI-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.54
Rot. Bonds1

About (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone

(3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone (PubChem CID 90628348) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
PubChem CID90628348
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cccc(C(=O)N2CCc3c(cnc4cc(C)nn34)C2)c1
InChIInChI=1S/C18H18N4O/c1-12-4-3-5-14(8-12)18(23)21-7-6-16-15(11-21)10-19-17-9-13(2)20-22(16)17/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyNHPNWLYKQSOWCI-UHFFFAOYSA-N
XLogP2.54
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone with MolForge

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Related Compounds

(4-butoxyphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628189
cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628304
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
CID 90628278
3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628239
2,5-dimethyl-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide
CID 90628205
1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628173
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-pyridin-4-ylsulfanylethanone
CID 90628277
N-(2,3-dimethoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxamide
CID 90628412
3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628257
3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one
CID 73168966
(2-ethoxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(3-methylphenyl)methanone
CID 91907650
3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide
CID 90628214

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The IUPAC name of (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone (CID 90628348) is (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is Cc1cccc(C(=O)N2CCc3c(cnc4cc(C)nn34)C2)c1.
What is the InChIKey of (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The InChIKey is NHPNWLYKQSOWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-4-3-5-14(8-12)18(23)21-7-6-16-15(11-21)10-19-17-9-13(2)20-22(16)17/h3-5,8-10H,6-7,11H2,1-2H3.
What are the key properties of (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
(3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone has a molecular weight of 306.37 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is sourced from PubChem (CID 90628348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).