13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

C18H18N4O3 — CID 169418026

IUPAC13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCOc1cc(O)ccc1C1CC(=O)Nc2nn3c(C)cc(C)nc3c21
InChIInChI=1S/C18H18N4O3/c1-9-6-10(2)22-18(19-9)16-13(8-15(24)20-17(16)21-22)12-5-4-11(23)7-14(12)25-3/h4-7,13,23H,8H2,1-3H3,(H,20,21,24)
InChIKeyMGHWIKHZMLCLHJ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.53
Rot. Bonds2

About 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (PubChem CID 169418026) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.

Molecular Properties

Compound Name13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
PubChem CID169418026
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCOc1cc(O)ccc1C1CC(=O)Nc2nn3c(C)cc(C)nc3c21
InChIInChI=1S/C18H18N4O3/c1-9-6-10(2)22-18(19-9)16-13(8-15(24)20-17(16)21-22)12-5-4-11(23)7-14(12)25-3/h4-7,13,23H,8H2,1-3H3,(H,20,21,24)
InChIKeyMGHWIKHZMLCLHJ-UHFFFAOYSA-N
XLogP2.53
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one with MolForge

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Related Compounds

13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169413917
4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid
CID 171339199
13-(1-ethylimidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169416359
(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136810313
(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136882362
(13R)-13-benzyl-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136697811
5-(4-hydroxy-2-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609556
1-(4,6-dimethylpyrimidin-2-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584716
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584721
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609561
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546802
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609558

Frequently Asked Questions

What is the IUPAC name of 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The IUPAC name of 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (CID 169418026) is 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.
What is the SMILES notation for 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The canonical SMILES for 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is COc1cc(O)ccc1C1CC(=O)Nc2nn3c(C)cc(C)nc3c21.
What is the InChIKey of 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The InChIKey is MGHWIKHZMLCLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-9-6-10(2)22-18(19-9)16-13(8-15(24)20-17(16)21-22)12-5-4-11(23)7-14(12)25-3/h4-7,13,23H,8H2,1-3H3,(H,20,21,24).
What are the key properties of 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one has a molecular weight of 338.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is sourced from PubChem (CID 169418026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).