(1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C20H22N2O2 — CID 99942118

IUPAC(1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(NCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1C
InChIInChI=1S/C20H22N2O2/c1-10-3-4-12(7-11(10)2)21-9-22-19(23)17-13-5-6-14(16-8-15(13)16)18(17)20(22)24/h3-7,13-18,21H,8-9H2,1-2H3/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyBCNNJHDWOXQMDX-LMMHAMTPSA-N
MW322.41 g/mol
LogP2.73
Rot. Bonds3

About (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 99942118) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID99942118
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(NCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1C
InChIInChI=1S/C20H22N2O2/c1-10-3-4-12(7-11(10)2)21-9-22-19(23)17-13-5-6-14(16-8-15(13)16)18(17)20(22)24/h3-7,13-18,21H,8-9H2,1-2H3/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyBCNNJHDWOXQMDX-LMMHAMTPSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6R,7S,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124712339
(1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100807539
(1R,2R,6R,7R,8R,10R)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99942225
(1S,2R,6S,7S,8R,10S)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713998
(1R,2R,6S,7R,8R,10S)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726527
(1S,2R,6S,7S,8R,10R)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713999
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124715303
(1S,2R,6R,7S,8R,10R)-4-[(4-fluoroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124721010
(1S,2R,6S,7S,8R,10R)-4-[(4-bromoanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124712709
(1R,2S,6S,7R,8S,10S)-4-[(4-fluoroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98106035
(1S,2R,6S,7R,8S,10S)-4-[(4-methoxyanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98106060
(1R,2S,6R,7R,8S,10R)-4-[(3-chloroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100807485

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 99942118) is (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1ccc(NCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1C.
What is the InChIKey of (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is BCNNJHDWOXQMDX-LMMHAMTPSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-10-3-4-12(7-11(10)2)21-9-22-19(23)17-13-5-6-14(16-8-15(13)16)18(17)20(22)24/h3-7,13-18,21H,8-9H2,1-2H3/t13-,14-,15+,16+,17-,18+/m1/s1.
What are the key properties of (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 322.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 99942118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).