(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

C19H17N3O5 — CID 98092892

IUPAC(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
SMILESCOc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5/c1-27-15-5-2-9(6-14(15)22(25)26)8-20-21-18(23)16-10-3-4-11(13-7-12(10)13)17(16)19(21)24/h2-6,8,10-13,16-17H,7H2,1H3/b20-8-/t10-,11+,12-,13-,16+,17+/m1/s1
InChIKeyHGPVHPLBJKBCKV-JAGMOJKUSA-N
MW367.36 g/mol
LogP1.99
Rot. Bonds4

About (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

(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 (PubChem CID 98092892) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98092892
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name(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
SMILESCOc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5/c1-27-15-5-2-9(6-14(15)22(25)26)8-20-21-18(23)16-10-3-4-11(13-7-12(10)13)17(16)19(21)24/h2-6,8,10-13,16-17H,7H2,1H3/b20-8-/t10-,11+,12-,13-,16+,17+/m1/s1
InChIKeyHGPVHPLBJKBCKV-JAGMOJKUSA-N
XLogP1.99
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,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 with MolForge

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Related Compounds

(1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124722507
(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,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
(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
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715886
(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
(1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126040858
(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
(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
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078872

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (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?
The InChIKey is HGPVHPLBJKBCKV-JAGMOJKUSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-27-15-5-2-9(6-14(15)22(25)26)8-20-21-18(23)16-10-3-4-11(13-7-12(10)13)17(16)19(21)24/h2-6,8,10-13,16-17H,7H2,1H3/b20-8-/t10-,11+,12-,13-,16+,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98092892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).