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

C42H35NO4 — CID 100866129

IUPAC(1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
SMILESCCCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C42H35NO4/c1-2-27-47-33-26-16-15-25-32(33)43-38(44)36-37(39(43)45)42(31-23-13-6-14-24-31)35(29-19-9-4-10-20-29)34(28-17-7-3-8-18-28)41(36,40(42)46)30-21-11-5-12-22-30/h3-26,34-37H,2,27H2,1H3/t34-,35-,36-,37+,41+,42+/m1/s1
InChIKeyQMHLBPPEIBQGIS-KRMUDGNLSA-N
MW617.75 g/mol
LogP7.62
Rot. Bonds8

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

(1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione (PubChem CID 100866129) has the molecular formula C42H35NO4 and a molecular weight of 617.75 g/mol. Its IUPAC name is (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione.

Molecular Properties

Compound Name(1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
PubChem CID100866129
Molecular FormulaC42H35NO4
Molecular Weight617.75 g/mol
Exact Mass617.26
IUPAC Name(1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
SMILESCCCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C42H35NO4/c1-2-27-47-33-26-16-15-25-32(33)43-38(44)36-37(39(43)45)42(31-23-13-6-14-24-31)35(29-19-9-4-10-20-29)34(28-17-7-3-8-18-28)41(36,40(42)46)30-21-11-5-12-22-30/h3-26,34-37H,2,27H2,1H3/t34-,35-,36-,37+,41+,42+/m1/s1
InChIKeyQMHLBPPEIBQGIS-KRMUDGNLSA-N
XLogP7.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione with MolForge

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Related Compounds

(1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
CID 98156488
(15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2177199
(19R)-1-ethyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163142683
ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162809093
1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2829203
(1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163137320
3-hydroxy-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110581255
(1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163168117
11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
CID 71674050
2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
CID 64836673
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
(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162985546

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
The IUPAC name of (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione (CID 100866129) is (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione.
What is the SMILES notation for (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
The canonical SMILES for (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione is CCCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
The InChIKey is QMHLBPPEIBQGIS-KRMUDGNLSA-N. The full InChI is InChI=1S/C42H35NO4/c1-2-27-47-33-26-16-15-25-32(33)43-38(44)36-37(39(43)45)42(31-23-13-6-14-24-31)35(29-19-9-4-10-20-29)34(28-17-7-3-8-18-28)41(36,40(42)46)30-21-11-5-12-22-30/h3-26,34-37H,2,27H2,1H3/t34-,35-,36-,37+,41+,42+/m1/s1.
What are the key properties of (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
(1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione has a molecular weight of 617.75 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione is sourced from PubChem (CID 100866129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).