(3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

C27H27N3O4 — CID 162689057

IUPAC(3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCOc1c2n(ccc1=O)N1C(/C(=C/c3ccccc3)C[C@@H](O)[C@@]1(C)c1ccccc1)N(C)C2=O
InChIInChI=1S/C27H27N3O4/c1-27(20-12-8-5-9-13-20)22(32)17-19(16-18-10-6-4-7-11-18)25-28(2)26(33)23-24(34-3)21(31)14-15-29(23)30(25)27/h4-16,22,25,32H,17H2,1-3H3/b19-16+/t22-,25?,27-/m1/s1
InChIKeyXGFNNODWQKTINQ-XCRAVTESSA-N
MW457.53 g/mol
LogP2.97
Rot. Bonds3

About (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

(3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (PubChem CID 162689057) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
PubChem CID162689057
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCOc1c2n(ccc1=O)N1C(/C(=C/c3ccccc3)C[C@@H](O)[C@@]1(C)c1ccccc1)N(C)C2=O
InChIInChI=1S/C27H27N3O4/c1-27(20-12-8-5-9-13-20)22(32)17-19(16-18-10-6-4-7-11-18)25-28(2)26(33)23-24(34-3)21(31)14-15-29(23)30(25)27/h4-16,22,25,32H,17H2,1-3H3/b19-16+/t22-,25?,27-/m1/s1
InChIKeyXGFNNODWQKTINQ-XCRAVTESSA-N
XLogP2.97
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688946
11-hydroxy-3,4,4,8-tetramethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666510
[(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate
CID 170666515
(3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione
CID 170666555
(3E)-3-benzylidene-2,2-dimethylcyclobutan-1-ol
CID 46919084
(3E)-2,2-dimethyl-3-[(4-phenylphenyl)methylidene]cyclobutan-1-ol
CID 46919184
(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-ol
CID 10242437
3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
CID 54410030
(3Z)-3-benzylidene-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10640985
(2E,8R)-2-[(4-methoxyphenyl)methylidene]-6,6-diphenyl-1,5,7,8-tetrahydropyrrolizin-3-one
CID 132551759
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (CID 162689057) is (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is COc1c2n(ccc1=O)N1C(/C(=C/c3ccccc3)C[C@@H](O)[C@@]1(C)c1ccccc1)N(C)C2=O.
What is the InChIKey of (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The InChIKey is XGFNNODWQKTINQ-XCRAVTESSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-27(20-12-8-5-9-13-20)22(32)17-19(16-18-10-6-4-7-11-18)25-28(2)26(33)23-24(34-3)21(31)14-15-29(23)30(25)27/h4-16,22,25,32H,17H2,1-3H3/b19-16+/t22-,25?,27-/m1/s1.
What are the key properties of (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
(3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione has a molecular weight of 457.53 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 162689057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).