4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C31H28N2O4 — CID 3926337

IUPAC4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)C3C4C=CC(C5CC45)C3C2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C31H28N2O4/c1-2-36-27-14-18(10-13-26(27)37-17-20-8-5-7-19-6-3-4-9-21(19)20)16-32-33-30(34)28-22-11-12-23(25-15-24(22)25)29(28)31(33)35/h3-14,16,22-25,28-29H,2,15,17H2,1H3
InChIKeyXOEFHDXZUDPHKM-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.20
Rot. Bonds7

About 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 3926337) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID3926337
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)C3C4C=CC(C5CC45)C3C2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C31H28N2O4/c1-2-36-27-14-18(10-13-26(27)37-17-20-8-5-7-19-6-3-4-9-21(19)20)16-32-33-30(34)28-22-11-12-23(25-15-24(22)25)29(28)31(33)35/h3-14,16,22-25,28-29H,2,15,17H2,1H3
InChIKeyXOEFHDXZUDPHKM-UHFFFAOYSA-N
XLogP5.20
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,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,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-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98079197
(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
(1S,2S,6R,7S,8S,10R)-4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124750040
(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
4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5216947
(15R,19S)-17-[(Z)-[3-methoxy-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 124559013
(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126149945
2-[[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126408773
2-[[2-bromo-4-[(Z)-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126373758
2-[[2-bromo-4-[(Z)-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126373760

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-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 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) is 4-[[3-ethoxy-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 4-[[3-ethoxy-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 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is CCOc1cc(C=NN2C(=O)C3C4C=CC(C5CC45)C3C2=O)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is XOEFHDXZUDPHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-2-36-27-14-18(10-13-26(27)37-17-20-8-5-7-19-6-3-4-9-21(19)20)16-32-33-30(34)28-22-11-12-23(25-15-24(22)25)29(28)31(33)35/h3-14,16,22-25,28-29H,2,15,17H2,1H3.
What are the key properties of 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[[3-ethoxy-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 492.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethoxy-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 3926337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).