(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H18N2O5 — CID 126413787

IUPAC(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1cc2c(cc1C=NN1C(=O)[C@@H]3[C@H](C1=O)[C@H]1C=C[C@H]3C1)OCO2
InChIInChI=1S/C19H18N2O5/c1-2-24-13-7-15-14(25-9-26-15)6-12(13)8-20-21-18(22)16-10-3-4-11(5-10)17(16)19(21)23/h3-4,6-8,10-11,16-17H,2,5,9H2,1H3/t10-,11-,16-,17+/m0/s1
InChIKeyVGCWNYTWEJOUMY-NXKWAJLKSA-N
MW354.36 g/mol
LogP1.96
Rot. Bonds4

About (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126413787) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126413787
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1cc2c(cc1C=NN1C(=O)[C@@H]3[C@H](C1=O)[C@H]1C=C[C@H]3C1)OCO2
InChIInChI=1S/C19H18N2O5/c1-2-24-13-7-15-14(25-9-26-15)6-12(13)8-20-21-18(22)16-10-3-4-11(5-10)17(16)19(21)23/h3-4,6-8,10-11,16-17H,2,5,9H2,1H3/t10-,11-,16-,17+/m0/s1
InChIKeyVGCWNYTWEJOUMY-NXKWAJLKSA-N
XLogP1.96
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.96
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4045076
(1R,2R,6S,7R)-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22524870
(1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413261
(1R,2R,6S,7R)-4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413257
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137048651
4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4562838
(1R,2R,6S,7R)-4-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124540084
4-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5349519
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5214394
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409957
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411852
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate
CID 126409244

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126413787) is (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1cc2c(cc1C=NN1C(=O)[C@@H]3[C@H](C1=O)[C@H]1C=C[C@H]3C1)OCO2.
What is the InChIKey of (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VGCWNYTWEJOUMY-NXKWAJLKSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-2-24-13-7-15-14(25-9-26-15)6-12(13)8-20-21-18(22)16-10-3-4-11(5-10)17(16)19(21)23/h3-4,6-8,10-11,16-17H,2,5,9H2,1H3/t10-,11-,16-,17+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 354.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126413787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).