(1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C31H27NO4 — CID 40632021

IUPAC(1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12
InChIInChI=1S/C31H27NO4/c1-4-31-24(20-15-9-6-10-16-20)23(19-13-7-5-8-14-19)30(2,29(31)35)25-26(31)28(34)32(27(25)33)21-17-11-12-18-22(21)36-3/h5-18,25-26H,4H2,1-3H3/t25-,26+,30-,31+/m0/s1
InChIKeyVVWYNQNQPZKURA-KNWZFJHESA-N
MW477.56 g/mol
LogP5.41
Rot. Bonds5

About (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 40632021) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID40632021
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name(1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12
InChIInChI=1S/C31H27NO4/c1-4-31-24(20-15-9-6-10-16-20)23(19-13-7-5-8-14-19)30(2,29(31)35)25-26(31)28(34)32(27(25)33)21-17-11-12-18-22(21)36-3/h5-18,25-26H,4H2,1-3H3/t25-,26+,30-,31+/m0/s1
InChIKeyVVWYNQNQPZKURA-KNWZFJHESA-N
XLogP5.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 26476988
(1S,2R,6R,7R)-1,7-diethyl-4-(2-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 26476983
(1R,2S,6S,7S)-1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98229310
(1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118941
(1S,2S,6R,7R)-4-cyclohexyl-1-ethyl-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 40817168
(1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118939
4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 5036309
(1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98688236
1-ethyl-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2836802
(1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 40732214
(1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 6577124
(1R,2R,6S,7S)-4-(3-bromophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 9497684

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 40632021) is (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is VVWYNQNQPZKURA-KNWZFJHESA-N. The full InChI is InChI=1S/C31H27NO4/c1-4-31-24(20-15-9-6-10-16-20)23(19-13-7-5-8-14-19)30(2,29(31)35)25-26(31)28(34)32(27(25)33)21-17-11-12-18-22(21)36-3/h5-18,25-26H,4H2,1-3H3/t25-,26+,30-,31+/m0/s1.
What are the key properties of (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 477.56 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 40632021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).