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

C20H20N2O4 — CID 98093121

IUPAC(1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1cccc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1OC
InChIInChI=1S/C20H20N2O4/c1-25-15-5-3-4-10(18(15)26-2)9-21-22-19(23)16-11-6-7-12(14-8-13(11)14)17(16)20(22)24/h3-7,9,11-14,16-17H,8H2,1-2H3/b21-9-/t11-,12-,13-,14-,16-,17+/m1/s1
InChIKeyXMHDEEIHFNLZDA-YESAZKMWSA-N
MW352.39 g/mol
LogP2.09
Rot. Bonds4

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

(1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98093121) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98093121
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1cccc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1OC
InChIInChI=1S/C20H20N2O4/c1-25-15-5-3-4-10(18(15)26-2)9-21-22-19(23)16-11-6-7-12(14-8-13(11)14)17(16)20(22)24/h3-7,9,11-14,16-17H,8H2,1-2H3/b21-9-/t11-,12-,13-,14-,16-,17+/m1/s1
InChIKeyXMHDEEIHFNLZDA-YESAZKMWSA-N
XLogP2.09
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763664
(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
(1R,2S,6S,7R,8R,10S)-4-[(Z)-naphthalen-1-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100806104
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763293
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713107
(1R,2S,6S,7R,8S,10S)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072526
(1S,2S,6R,7R,8R,10R)-4-[(3,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50904720
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763390
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078501
(1R,2S,6S,7S,8S,10S)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98360589
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716020
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5164265

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98093121) is (1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1cccc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1OC.
What is the InChIKey of (1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is XMHDEEIHFNLZDA-YESAZKMWSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-15-5-3-4-10(18(15)26-2)9-21-22-19(23)16-11-6-7-12(14-8-13(11)14)17(16)20(22)24/h3-7,9,11-14,16-17H,8H2,1-2H3/b21-9-/t11-,12-,13-,14-,16-,17+/m1/s1.
What are the key properties of (1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 352.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98093121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).