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

C20H22N2O2 — CID 100807653

IUPAC(1R,2R,6S,7R,8R,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCCc1ccccc1NCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H22N2O2/c1-2-11-5-3-4-6-16(11)21-10-22-19(23)17-12-7-8-13(15-9-14(12)15)18(17)20(22)24/h3-8,12-15,17-18,21H,2,9-10H2,1H3/t12-,13-,14-,15+,17-,18+/m1/s1
InChIKeyMJSCFQBYOZURHK-QHNADIDASA-N
MW322.41 g/mol
LogP2.67
Rot. Bonds4

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

(1R,2R,6S,7R,8R,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 100807653) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (1R,2R,6S,7R,8R,10S)-4-[(2-ethylanilino)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,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID100807653
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(1R,2R,6S,7R,8R,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCCc1ccccc1NCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H22N2O2/c1-2-11-5-3-4-6-16(11)21-10-22-19(23)17-12-7-8-13(15-9-14(12)15)18(17)20(22)24/h3-8,12-15,17-18,21H,2,9-10H2,1H3/t12-,13-,14-,15+,17-,18+/m1/s1
InChIKeyMJSCFQBYOZURHK-QHNADIDASA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.67
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,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-ethylphenyl)acetamide
CID 98330164
(2R)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-ethylphenyl)propanamide
CID 98278876
N-(2,6-diethylphenyl)-2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98330348
(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
(1S,2R,6S,7S,8R,10R)-4-[(3-acetylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716008
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,8R,10S)-4-[(2-ethylanilino)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,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 100807653) is (1R,2R,6S,7R,8R,10S)-4-[(2-ethylanilino)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,10S)-4-[(2-ethylanilino)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,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is CCc1ccccc1NCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (1R,2R,6S,7R,8R,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is MJSCFQBYOZURHK-QHNADIDASA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-11-5-3-4-6-16(11)21-10-22-19(23)17-12-7-8-13(15-9-14(12)15)18(17)20(22)24/h3-8,12-15,17-18,21H,2,9-10H2,1H3/t12-,13-,14-,15+,17-,18+/m1/s1.
What are the key properties of (1R,2R,6S,7R,8R,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7R,8R,10S)-4-[(2-ethylanilino)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 2.67, 4 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,10S)-4-[(2-ethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 100807653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).