(1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H19NO4 — CID 98452623

IUPAC(1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1OC
InChIInChI=1S/C18H19NO4/c1-22-13-5-3-4-12(16(13)23-2)9-19-17(20)14-10-6-7-11(8-10)15(14)18(19)21/h3-7,10-11,14-15H,8-9H2,1-2H3/t10-,11-,14-,15-/m0/s1
InChIKeyLZRRBDHBUWHKCA-GVARAGBVSA-N
MW313.35 g/mol
LogP2.01
Rot. Bonds4

About (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98452623) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98452623
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1OC
InChIInChI=1S/C18H19NO4/c1-22-13-5-3-4-12(16(13)23-2)9-19-17(20)14-10-6-7-11(8-10)15(14)18(19)21/h3-7,10-11,14-15H,8-9H2,1-2H3/t10-,11-,14-,15-/m0/s1
InChIKeyLZRRBDHBUWHKCA-GVARAGBVSA-N
XLogP2.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7S)-4-[(2-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6544546
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 98182224
(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
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
4-[(4-fluorophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233989
3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
CID 68970231
4-[(4-methoxyanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2876103
2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(2-methoxyphenyl)acetamide
CID 66491007
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98452623) is (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1OC.
What is the InChIKey of (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LZRRBDHBUWHKCA-GVARAGBVSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-13-5-3-4-12(16(13)23-2)9-19-17(20)14-10-6-7-11(8-10)15(14)18(19)21/h3-7,10-11,14-15H,8-9H2,1-2H3/t10-,11-,14-,15-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 313.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98452623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).