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

C20H20N2O4 — CID 137030326

IUPAC(1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1O
InChIInChI=1S/C20H20N2O4/c1-2-26-16-7-10(3-6-15(16)23)9-21-22-19(24)17-11-4-5-12(14-8-13(11)14)18(17)20(22)25/h3-7,9,11-14,17-18,23H,2,8H2,1H3/t11-,12-,13-,14+,17+,18+/m0/s1
InChIKeyYTDUBYPQQWZWGR-HBRAGZAPSA-N
MW352.39 g/mol
LogP2.18
Rot. Bonds4

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

(1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 137030326) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID137030326
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1O
InChIInChI=1S/C20H20N2O4/c1-2-26-16-7-10(3-6-15(16)23)9-21-22-19(24)17-11-4-5-12(14-8-13(11)14)18(17)20(22)25/h3-7,9,11-14,17-18,23H,2,8H2,1H3/t11-,12-,13-,14+,17+,18+/m0/s1
InChIKeyYTDUBYPQQWZWGR-HBRAGZAPSA-N
XLogP2.18
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

(1R,2S,6S,7R)-4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829045
(1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136845519
(1S,2S,6R,7R,8S,10R)-4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 22525548
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763571
(1R,2S,6S,7R,8S,10S)-4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136676456
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126050982
(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
4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3926337
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763700
(1S,2R,6S,7R,8S,10S)-4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093141
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137150958
(1R,2R,6S,7R)-4-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124540084

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 137030326) is (1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1O.
What is the InChIKey of (1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is YTDUBYPQQWZWGR-HBRAGZAPSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-26-16-7-10(3-6-15(16)23)9-21-22-19(24)17-11-4-5-12(14-8-13(11)14)18(17)20(22)25/h3-7,9,11-14,17-18,23H,2,8H2,1H3/t11-,12-,13-,14+,17+,18+/m0/s1.
What are the key properties of (1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)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 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 137030326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).