(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C17H19NO4 — CID 98477124

IUPAC(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1
InChIInChI=1S/C17H19NO4/c1-21-11-5-6-13(22-2)12(8-11)18-16(19)14-9-3-4-10(7-9)15(14)17(18)20/h5-6,8-10,14-15H,3-4,7H2,1-2H3/t9-,10-,14+,15+/m0/s1
InChIKeyPGDJYVKQPLOYFF-NBLIUIFLSA-N
MW301.34 g/mol
LogP2.24
Rot. Bonds3

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

(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98477124) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98477124
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1
InChIInChI=1S/C17H19NO4/c1-21-11-5-6-13(22-2)12(8-11)18-16(19)14-9-3-4-10(7-9)15(14)17(18)20/h5-6,8-10,14-15H,3-4,7H2,1-2H3/t9-,10-,14+,15+/m0/s1
InChIKeyPGDJYVKQPLOYFF-NBLIUIFLSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306131
(1R,2R,6R,7R)-4-(2,5-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98762580
(1R,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11893667
1-(2,5-dimethoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 117014225
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053
(1R,8R,9S,13R)-11-(2,5-dimethoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124775735
3-amino-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 82159648
N-(2,5-dimethoxyphenyl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 6600773
N-(2,5-dimethoxyphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98232752
N-(2,5-dimethoxyphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 2924640
1-(2,5-dimethoxyphenyl)imidazolidine-2,4-dione
CID 4770213
N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 21176003

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98477124) is (1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1.
What is the InChIKey of (1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is PGDJYVKQPLOYFF-NBLIUIFLSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-11-5-6-13(22-2)12(8-11)18-16(19)14-9-3-4-10(7-9)15(14)17(18)20/h5-6,8-10,14-15H,3-4,7H2,1-2H3/t9-,10-,14+,15+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 301.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98477124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).