3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one

C20H23N3O2 — CID 156610010

IUPAC3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C3CCC2c2cnc(C)nc2C3)cc1
InChIInChI=1S/C20H23N3O2/c1-13-21-12-17-18(22-13)11-15-6-9-19(17)23(15)20(24)10-5-14-3-7-16(25-2)8-4-14/h3-4,7-8,12,15,19H,5-6,9-11H2,1-2H3
InChIKeyGJMGMECGFHKOQQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.01
Rot. Bonds4

About 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one

3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one (PubChem CID 156610010) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
PubChem CID156610010
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C3CCC2c2cnc(C)nc2C3)cc1
InChIInChI=1S/C20H23N3O2/c1-13-21-12-17-18(22-13)11-15-6-9-19(17)23(15)20(24)10-5-14-3-7-16(25-2)8-4-14/h3-4,7-8,12,15,19H,5-6,9-11H2,1-2H3
InChIKeyGJMGMECGFHKOQQ-UHFFFAOYSA-N
XLogP3.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610102
(1R,9S)-N-(4-methoxy-2-methylphenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196663
2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 98078208
(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196614
N-cyclopentyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610085
3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 95985961
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 80670264
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 122255237
(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone
CID 156609967
(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone
CID 156610068
12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156610032
3-(4-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121185911

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one (CID 156610010) is 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one is COc1ccc(CCC(=O)N2C3CCC2c2cnc(C)nc2C3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
The InChIKey is GJMGMECGFHKOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13-21-12-17-18(22-13)11-15-6-9-19(17)23(15)20(24)10-5-14-3-7-16(25-2)8-4-14/h3-4,7-8,12,15,19H,5-6,9-11H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one has a molecular weight of 337.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one is sourced from PubChem (CID 156610010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).