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

C26H23N3O6 — CID 98078654

IUPAC(1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H23N3O6/c1-34-22-10-15(4-9-21(22)35-13-14-2-5-16(6-3-14)29(32)33)12-27-28-25(30)23-17-7-8-18(20-11-19(17)20)24(23)26(28)31/h2-10,12,17-20,23-24H,11,13H2,1H3/b27-12-/t17-,18-,19-,20-,23+,24+/m1/s1
InChIKeyZWJVIJDZDBAUJB-DOWDLFMKSA-N
MW473.49 g/mol
LogP3.57
Rot. Bonds7

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

(1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98078654) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98078654
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H23N3O6/c1-34-22-10-15(4-9-21(22)35-13-14-2-5-16(6-3-14)29(32)33)12-27-28-25(30)23-17-7-8-18(20-11-19(17)20)24(23)26(28)31/h2-10,12,17-20,23-24H,11,13H2,1H3/b27-12-/t17-,18-,19-,20-,23+,24+/m1/s1
InChIKeyZWJVIJDZDBAUJB-DOWDLFMKSA-N
XLogP3.57
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2858935
(1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124907637
(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,2S,6R,7S,8S,10R)-4-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126054842
(1R,2S,6S,7S,8S,10S)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98092892
(1R,2S,6R,7R,8S,10S)-4-[(E)-(4-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072241
(1S,2R,6R,7S,8S,10R)-4-[(4-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124753408
(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
3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6898426
(1R,2S,6S,7R)-4-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98140152
(1R,2S,6S,7R)-4-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124535667
(1S,2R,6R,7S,8R,10S)-4-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714531

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98078654) is (1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is ZWJVIJDZDBAUJB-DOWDLFMKSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-34-22-10-15(4-9-21(22)35-13-14-2-5-16(6-3-14)29(32)33)12-27-28-25(30)23-17-7-8-18(20-11-19(17)20)24(23)26(28)31/h2-10,12,17-20,23-24H,11,13H2,1H3/b27-12-/t17-,18-,19-,20-,23+,24+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 473.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98078654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).