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

C20H21N3O2 — CID 22525555

IUPAC(1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H21N3O2/c1-22(2)12-5-3-11(4-6-12)10-21-23-19(24)17-13-7-8-14(16-9-15(13)16)18(17)20(23)25/h3-8,10,13-18H,9H2,1-2H3/b21-10-/t13-,14+,15-,16+,17+,18-
InChIKeyCYIRFOHUIPKUIU-JBXBNDGOSA-N
MW335.41 g/mol
LogP2.14
Rot. Bonds3

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

(1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 22525555) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID22525555
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H21N3O2/c1-22(2)12-5-3-11(4-6-12)10-21-23-19(24)17-13-7-8-14(16-9-15(13)16)18(17)20(23)25/h3-8,10,13-18H,9H2,1-2H3/b21-10-/t13-,14+,15-,16+,17+,18-
InChIKeyCYIRFOHUIPKUIU-JBXBNDGOSA-N
XLogP2.14
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]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,6R,7R,8S,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072416
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-chlorophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072319
(1R,2S,6S,7R,8S,10S)-4-[(Z)-(4-fluorophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078584
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072417
(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,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 22525494
4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
CID 100802689
4-[[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
CID 124763473
(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,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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 22525555) is (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is CN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is CYIRFOHUIPKUIU-JBXBNDGOSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22(2)12-5-3-11(4-6-12)10-21-23-19(24)17-13-7-8-14(16-9-15(13)16)18(17)20(23)25/h3-8,10,13-18H,9H2,1-2H3/b21-10-/t13-,14+,15-,16+,17+,18-.
What are the key properties of (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 335.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 22525555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).