(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

C33H31NO4 — CID 98152324

IUPAC(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
SMILESCCC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C33H31NO4/c1-4-20-33-26(22-14-10-7-11-15-22)25(21-12-8-6-9-13-21)32(3,31(33)37)27-28(33)30(36)34(29(27)35)23-16-18-24(19-17-23)38-5-2/h6-19,27-28H,4-5,20H2,1-3H3/t27-,28+,32-,33-/m0/s1
InChIKeySRAWLPBSZNTHGI-SNJRAOIRSA-N
MW505.61 g/mol
LogP6.19
Rot. Bonds7

About (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

(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 (PubChem CID 98152324) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98152324
Molecular FormulaC33H31NO4
Molecular Weight505.61 g/mol
Exact Mass505.23
IUPAC Name(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
SMILESCCC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C33H31NO4/c1-4-20-33-26(22-14-10-7-11-15-22)25(21-12-8-6-9-13-21)32(3,31(33)37)27-28(33)30(36)34(29(27)35)23-16-18-24(19-17-23)38-5-2/h6-19,27-28H,4-5,20H2,1-3H3/t27-,28+,32-,33-/m0/s1
InChIKeySRAWLPBSZNTHGI-SNJRAOIRSA-N
XLogP6.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.19
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,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
(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,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-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,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
(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,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
(1S,2S,6S,7R)-1,7-dimethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98227516
(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
(1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98112538
ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217580

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is SRAWLPBSZNTHGI-SNJRAOIRSA-N. The full InChI is InChI=1S/C33H31NO4/c1-4-20-33-26(22-14-10-7-11-15-22)25(21-12-8-6-9-13-21)32(3,31(33)37)27-28(33)30(36)34(29(27)35)23-16-18-24(19-17-23)38-5-2/h6-19,27-28H,4-5,20H2,1-3H3/t27-,28+,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98152324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).