(1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C40H29NO3 — CID 98048114

IUPAC(1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C40H29NO3/c42-36-34-35(37(43)41(36)26-27-16-6-1-7-17-27)40(31-24-14-5-15-25-31)33(29-20-10-3-11-21-29)32(28-18-8-2-9-19-28)39(34,38(40)44)30-22-12-4-13-23-30/h1-25,34-35H,26H2/t34-,35+,39-,40-/m0/s1
InChIKeyQWXRRUNAFXLGRN-ZSAJNUMDSA-N
MW571.68 g/mol
LogP6.87
Rot. Bonds6

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

(1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98048114) has the molecular formula C40H29NO3 and a molecular weight of 571.68 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID98048114
Molecular FormulaC40H29NO3
Molecular Weight571.68 g/mol
Exact Mass571.21
IUPAC Name(1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C40H29NO3/c42-36-34-35(37(43)41(36)26-27-16-6-1-7-17-27)40(31-24-14-5-15-25-31)33(29-20-10-3-11-21-29)32(28-18-8-2-9-19-28)39(34,38(40)44)30-22-12-4-13-23-30/h1-25,34-35H,26H2/t34-,35+,39-,40-/m0/s1
InChIKeyQWXRRUNAFXLGRN-ZSAJNUMDSA-N
XLogP6.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.87
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,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-benzyl-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 100877668
(1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione
CID 102210258
(1S,2S,6S,7R)-4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98068623
4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 2833387
(1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124909059
(1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 40737146
(1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99721429
(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118274
2-chloro-5-[(1S,2S,6S,7R)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99652149
(1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98044889
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98048114) is (1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of (1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is QWXRRUNAFXLGRN-ZSAJNUMDSA-N. The full InChI is InChI=1S/C40H29NO3/c42-36-34-35(37(43)41(36)26-27-16-6-1-7-17-27)40(31-24-14-5-15-25-31)33(29-20-10-3-11-21-29)32(28-18-8-2-9-19-28)39(34,38(40)44)30-22-12-4-13-23-30/h1-25,34-35H,26H2/t34-,35+,39-,40-/m0/s1.
What are the key properties of (1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 571.68 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98048114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).