(12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

C27H26N2O4 — CID 125122957

IUPAC(12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCOc1cc(OC)c([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC
InChIInChI=1S/C27H26N2O4/c1-31-23-14-25(33-3)24(32-2)12-19(23)18-13-26(30)28-21-10-7-11-22-27(21)20(18)16-29(22)15-17-8-5-4-6-9-17/h4-12,14,16,18H,13,15H2,1-3H3,(H,28,30)/t18-/m0/s1
InChIKeySMVKPZNJLNZDGY-SFHVURJKSA-N
MW442.52 g/mol
LogP5.19
Rot. Bonds6

About (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

(12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (PubChem CID 125122957) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.

Molecular Properties

Compound Name(12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
PubChem CID125122957
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCOc1cc(OC)c([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC
InChIInChI=1S/C27H26N2O4/c1-31-23-14-25(33-3)24(32-2)12-19(23)18-13-26(30)28-21-10-7-11-22-27(21)20(18)16-29(22)15-17-8-5-4-6-9-17/h4-12,14,16,18H,13,15H2,1-3H3,(H,28,30)/t18-/m0/s1
InChIKeySMVKPZNJLNZDGY-SFHVURJKSA-N
XLogP5.19
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one with MolForge

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Related Compounds

(12S)-3-benzyl-12-(2,4-dimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125121958
(12R)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126419038
(12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126419039
(12R)-3-benzyl-12-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125123103
(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125122806
(12R)-3-benzyl-12-(3,5-ditert-butyl-4-hydroxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125123424
3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 121239786
(12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 124879775
3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid
CID 121240804
(12S)-3-[(3-fluorophenyl)methyl]-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126418783
2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid
CID 125122524
4-[3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
CID 121239294

Frequently Asked Questions

What is the IUPAC name of (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The IUPAC name of (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (CID 125122957) is (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.
What is the SMILES notation for (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The canonical SMILES for (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is COc1cc(OC)c([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC.
What is the InChIKey of (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The InChIKey is SMVKPZNJLNZDGY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-31-23-14-25(33-3)24(32-2)12-19(23)18-13-26(30)28-21-10-7-11-22-27(21)20(18)16-29(22)15-17-8-5-4-6-9-17/h4-12,14,16,18H,13,15H2,1-3H3,(H,28,30)/t18-/m0/s1.
What are the key properties of (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
(12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one has a molecular weight of 442.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is sourced from PubChem (CID 125122957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).