(1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C24H23NO3 — CID 102129666

IUPAC(1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCOc1ccc(C2[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@H]45)[C@H]23)cc1
InChIInChI=1S/C24H23NO3/c1-12-3-7-14(8-4-12)25-23(26)21-16-11-17(22(21)24(25)27)20-18(19(16)20)13-5-9-15(28-2)10-6-13/h3-10,16-22H,11H2,1-2H3/t16-,17+,18?,19-,20+,21+,22-
InChIKeyZSGBSWBGTDSTSP-KAFYMGQJSA-N
MW373.45 g/mol
LogP3.79
Rot. Bonds3

About (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

(1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 102129666) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID102129666
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name(1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCOc1ccc(C2[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@H]45)[C@H]23)cc1
InChIInChI=1S/C24H23NO3/c1-12-3-7-14(8-4-12)25-23(26)21-16-11-17(22(21)24(25)27)20-18(19(16)20)13-5-9-15(28-2)10-6-13/h3-10,16-22H,11H2,1-2H3/t16-,17+,18?,19-,20+,21+,22-
InChIKeyZSGBSWBGTDSTSP-KAFYMGQJSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione with MolForge

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Related Compounds

(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18390406
11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 58445538
(1R,2S,6R,7S,8S,9R)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871625
(1S,2R,9R,10S,11S,12S,16S)-9-(4-methoxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124816951
(1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151929
7,14-bis(4-methoxyphenyl)-4,11-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5137894
(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(1R,2S,6R,7S,8R,10S)-9-(3-chlorophenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 102129670
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567237
(1R,2S,6S,7S,8S,10S)-4-[4-(4-methoxyphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98157447

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 102129666) is (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is COc1ccc(C2[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@H]45)[C@H]23)cc1.
What is the InChIKey of (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is ZSGBSWBGTDSTSP-KAFYMGQJSA-N. The full InChI is InChI=1S/C24H23NO3/c1-12-3-7-14(8-4-12)25-23(26)21-16-11-17(22(21)24(25)27)20-18(19(16)20)13-5-9-15(28-2)10-6-13/h3-10,16-22H,11H2,1-2H3/t16-,17+,18?,19-,20+,21+,22-.
What are the key properties of (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
(1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 373.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 102129666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).