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

C29H24N2O3 — CID 98079197

IUPAC(1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(OCc2cccc3ccccc23)cc1
InChIInChI=1S/C29H24N2O3/c32-28-26-22-12-13-23(25-14-24(22)25)27(26)29(33)31(28)30-15-17-8-10-20(11-9-17)34-16-19-6-3-5-18-4-1-2-7-21(18)19/h1-13,15,22-27H,14,16H2/b30-15-/t22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyUFGCTMJRHAWPPK-JAMXBPBZSA-N
MW448.52 g/mol
LogP4.81
Rot. Bonds5

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

(1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98079197) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98079197
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name(1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(OCc2cccc3ccccc23)cc1
InChIInChI=1S/C29H24N2O3/c32-28-26-22-12-13-23(25-14-24(22)25)27(26)29(33)31(28)30-15-17-8-10-20(11-9-17)34-16-19-6-3-5-18-4-1-2-7-21(18)19/h1-13,15,22-27H,14,16H2/b30-15-/t22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyUFGCTMJRHAWPPK-JAMXBPBZSA-N
XLogP4.81
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.81
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'}

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Related Compounds

(1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126084810
(1R,2R,6S,7R,8S,10S)-4-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99652771
2-[[4-[(E)-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 98081348
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
17-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4991972
(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
(1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124751659
(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,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
2-[4-[(Z)-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]acetic acid
CID 124763312
(1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126184992

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98079197) is (1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(OCc2cccc3ccccc23)cc1.
What is the InChIKey of (1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is UFGCTMJRHAWPPK-JAMXBPBZSA-N. The full InChI is InChI=1S/C29H24N2O3/c32-28-26-22-12-13-23(25-14-24(22)25)27(26)29(33)31(28)30-15-17-8-10-20(11-9-17)34-16-19-6-3-5-18-4-1-2-7-21(18)19/h1-13,15,22-27H,14,16H2/b30-15-/t22-,23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 448.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98079197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).