(9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

C26H24N2O2 — CID 1493763

IUPAC(9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/c1ccc(O)cc1
InChIInChI=1S/C26H24N2O2/c1-25(2)16-26(3,17-8-5-4-6-9-17)21-11-7-10-20-22(24(30)28(25)23(20)21)27-18-12-14-19(29)15-13-18/h4-15,29H,16H2,1-3H3/b27-22+/t26-/m1/s1
InChIKeyTYWDNPGOYRSKMZ-OOVQCZTNSA-N
MW396.49 g/mol
LogP5.35
Rot. Bonds2

About (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

(9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (PubChem CID 1493763) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.

Molecular Properties

Compound Name(9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
PubChem CID1493763
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name(9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/c1ccc(O)cc1
InChIInChI=1S/C26H24N2O2/c1-25(2)16-26(3,17-8-5-4-6-9-17)21-11-7-10-20-22(24(30)28(25)23(20)21)27-18-12-14-19(29)15-13-18/h4-15,29H,16H2,1-3H3/b27-22+/t26-/m1/s1
InChIKeyTYWDNPGOYRSKMZ-OOVQCZTNSA-N
XLogP5.35
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The IUPAC name of (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (CID 1493763) is (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.
What is the SMILES notation for (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The canonical SMILES for (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/c1ccc(O)cc1.
What is the InChIKey of (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The InChIKey is TYWDNPGOYRSKMZ-OOVQCZTNSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-25(2)16-26(3,17-8-5-4-6-9-17)21-11-7-10-20-22(24(30)28(25)23(20)21)27-18-12-14-19(29)15-13-18/h4-15,29H,16H2,1-3H3/b27-22+/t26-/m1/s1.
What are the key properties of (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
(9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one has a molecular weight of 396.49 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is sourced from PubChem (CID 1493763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).