4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H18N2O4 — CID 5164265

IUPAC4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC#CCOc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cccc1OC
InChIInChI=1S/C20H18N2O4/c1-3-9-26-18-14(5-4-6-15(18)25-2)11-21-22-19(23)16-12-7-8-13(10-12)17(16)20(22)24/h1,4-8,11-13,16-17H,9-10H2,2H3
InChIKeyKLSPGDCSWAYFOC-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.85
Rot. Bonds5

About 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5164265) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5164265
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC#CCOc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cccc1OC
InChIInChI=1S/C20H18N2O4/c1-3-9-26-18-14(5-4-6-15(18)25-2)11-21-22-19(23)16-12-7-8-13(10-12)17(16)20(22)24/h1,4-8,11-13,16-17H,9-10H2,2H3
InChIKeyKLSPGDCSWAYFOC-UHFFFAOYSA-N
XLogP1.85
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4029042
(1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412829
2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 5107308
(1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98826149
2-[2-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetonitrile
CID 98160859
(NE)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 10104391
(1S,2R,6R,7S)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99721590
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763664
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093121
(1S,2S,6R,7S)-4-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23350550
(1R,2R,6R,7R)-4-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763676

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5164265) is 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C#CCOc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cccc1OC.
What is the InChIKey of 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KLSPGDCSWAYFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-9-26-18-14(5-4-6-15(18)25-2)11-21-22-19(23)16-12-7-8-13(10-12)17(16)20(22)24/h1,4-8,11-13,16-17H,9-10H2,2H3.
What are the key properties of 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 350.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5164265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).