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

C33H25NO3 — CID 9497679

IUPAC(1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESC[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C33H25NO3/c1-32-25(21-13-5-3-6-14-21)26(22-15-7-4-8-16-22)33(2,31(32)37)28-27(32)29(35)34(30(28)36)24-19-11-17-20-12-9-10-18-23(20)24/h3-19,27-28H,1-2H3/t27-,28+,32-,33+
InChIKeyUATOLYRPWRIZES-FLLYCIPJSA-N
MW483.57 g/mol
LogP6.17
Rot. Bonds3

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

(1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 9497679) has the molecular formula C33H25NO3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-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)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID9497679
Molecular FormulaC33H25NO3
Molecular Weight483.57 g/mol
Exact Mass483.18
IUPAC Name(1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESC[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C33H25NO3/c1-32-25(21-13-5-3-6-14-21)26(22-15-7-4-8-16-22)33(2,31(32)37)28-27(32)29(35)34(30(28)36)24-19-11-17-20-12-9-10-18-23(20)24/h3-19,27-28H,1-2H3/t27-,28+,32-,33+
InChIKeyUATOLYRPWRIZES-FLLYCIPJSA-N
XLogP6.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.17
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)-1,7-dimethyl-4-naphthalen-1-yl-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,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99724064
(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,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
CID 15426014
(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
(10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one
CID 92835890
(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
(1R,2R,6S,7R)-1,7-dimethyl-4-(2-methyl-4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98114252
(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,2R,6R,7R)-1,7-dimethyl-4-(3-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98152672
(1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98113481
(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,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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-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)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 9497679) is (1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-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)-1,7-dimethyl-4-naphthalen-1-yl-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)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12.
What is the InChIKey of (1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is UATOLYRPWRIZES-FLLYCIPJSA-N. The full InChI is InChI=1S/C33H25NO3/c1-32-25(21-13-5-3-6-14-21)26(22-15-7-4-8-16-22)33(2,31(32)37)28-27(32)29(35)34(30(28)36)24-19-11-17-20-12-9-10-18-23(20)24/h3-19,27-28H,1-2H3/t27-,28+,32-,33+.
What are the key properties of (1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 483.57 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 9497679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).