(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

C30H31NO3 — CID 40817168

IUPAC(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
SMILESCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C30H31NO3/c1-3-30-23(20-15-9-5-10-16-20)22(19-13-7-4-8-14-19)29(2,28(30)34)24-25(30)27(33)31(26(24)32)21-17-11-6-12-18-21/h4-5,7-10,13-16,21,24-25H,3,6,11-12,17-18H2,1-2H3/t24-,25+,29-,30+/m0/s1
InChIKeyGVHAYVIYXKDIQR-XLHSGLJYSA-N
MW453.58 g/mol
LogP5.53
Rot. Bonds4

About (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

(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 (PubChem CID 40817168) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40817168
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name(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
SMILESCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C30H31NO3/c1-3-30-23(20-15-9-5-10-16-20)22(19-13-7-4-8-14-19)29(2,28(30)34)24-25(30)27(33)31(26(24)32)21-17-11-6-12-18-21/h4-5,7-10,13-16,21,24-25H,3,6,11-12,17-18H2,1-2H3/t24-,25+,29-,30+/m0/s1
InChIKeyGVHAYVIYXKDIQR-XLHSGLJYSA-N
XLogP5.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1S,2R,6R,7R)-1-ethyl-7-methyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 27266907
(1S,2S,6R,7R)-1-ethyl-7-methyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 27266906
(1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 1275195
(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
(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
(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
1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 17132275
(1R,2R,6S,7R)-4-(4-ethoxyphenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98152324
(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
(1R,2S,6R,7R)-1,7-diethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118950

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is GVHAYVIYXKDIQR-XLHSGLJYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-3-30-23(20-15-9-5-10-16-20)22(19-13-7-4-8-14-19)29(2,28(30)34)24-25(30)27(33)31(26(24)32)21-17-11-6-12-18-21/h4-5,7-10,13-16,21,24-25H,3,6,11-12,17-18H2,1-2H3/t24-,25+,29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.58 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40817168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).