(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

C32H36N2O2 — CID 125123424

IUPAC(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
SMILESCC(C)(C)c1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H36N2O2/c1-31(2,3)24-15-21(16-25(30(24)36)32(4,5)6)22-17-28(35)33-26-13-10-14-27-29(26)23(22)19-34(27)18-20-11-8-7-9-12-20/h7-16,19,22,36H,17-18H2,1-6H3,(H,33,35)/t22-/m1/s1
InChIKeyBCHXHXCBXVUXJY-JOCHJYFZSA-N
MW480.65 g/mol
LogP7.46
Rot. Bonds3

About (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

(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 (PubChem CID 125123424) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125123424
Molecular FormulaC32H36N2O2
Molecular Weight480.65 g/mol
Exact Mass480.28
IUPAC Name(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
SMILESCC(C)(C)c1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H36N2O2/c1-31(2,3)24-15-21(16-25(30(24)36)32(4,5)6)22-17-28(35)33-26-13-10-14-27-29(26)23(22)19-34(27)18-20-11-8-7-9-12-20/h7-16,19,22,36H,17-18H2,1-6H3,(H,33,35)/t22-/m1/s1
InChIKeyBCHXHXCBXVUXJY-JOCHJYFZSA-N
XLogP7.46
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
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
4-[(12S)-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 126419099
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
(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
3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 121240207

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (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?
The InChIKey is BCHXHXCBXVUXJY-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H36N2O2/c1-31(2,3)24-15-21(16-25(30(24)36)32(4,5)6)22-17-28(35)33-26-13-10-14-27-29(26)23(22)19-34(27)18-20-11-8-7-9-12-20/h7-16,19,22,36H,17-18H2,1-6H3,(H,33,35)/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.65 g/mol, XLogP of 7.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125123424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).