2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

C23H28ClN3O — CID 11235868

IUPAC2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCC(COC)N1CCc2cn(-c3c(C)cc(Cl)cc3C)c3nc(C)cc1c23
InChIInChI=1S/C23H28ClN3O/c1-6-19(13-28-5)26-8-7-17-12-27(22-14(2)9-18(24)10-15(22)3)23-21(17)20(26)11-16(4)25-23/h9-12,19H,6-8,13H2,1-5H3
InChIKeyUFBHNIOBWFUORC-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.39
Rot. Bonds5

About 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (PubChem CID 11235868) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
PubChem CID11235868
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCC(COC)N1CCc2cn(-c3c(C)cc(Cl)cc3C)c3nc(C)cc1c23
InChIInChI=1S/C23H28ClN3O/c1-6-19(13-28-5)26-8-7-17-12-27(22-14(2)9-18(24)10-15(22)3)23-21(17)20(26)11-16(4)25-23/h9-12,19H,6-8,13H2,1-5H3
InChIKeyUFBHNIOBWFUORC-UHFFFAOYSA-N
XLogP5.39
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (CID 11235868) is 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is CCC(COC)N1CCc2cn(-c3c(C)cc(Cl)cc3C)c3nc(C)cc1c23.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The InChIKey is UFBHNIOBWFUORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-6-19(13-28-5)26-8-7-17-12-27(22-14(2)9-18(24)10-15(22)3)23-21(17)20(26)11-16(4)25-23/h9-12,19H,6-8,13H2,1-5H3.
What are the key properties of 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene has a molecular weight of 397.95 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenyl)-7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is sourced from PubChem (CID 11235868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).