4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H21NO4 — CID 75114895

IUPAC4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CC(O)COCc1ccccc1
InChIInChI=1S/C19H21NO4/c21-15(11-24-10-12-4-2-1-3-5-12)9-20-18(22)16-13-6-7-14(8-13)17(16)19(20)23/h1-7,13-17,21H,8-11H2
InChIKeyGHFRKJQLGUMDMK-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.37
Rot. Bonds6

About 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 75114895) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID75114895
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CC(O)COCc1ccccc1
InChIInChI=1S/C19H21NO4/c21-15(11-24-10-12-4-2-1-3-5-12)9-20-18(22)16-13-6-7-14(8-13)17(16)19(20)23/h1-7,13-17,21H,8-11H2
InChIKeyGHFRKJQLGUMDMK-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
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

(7aS)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 95151463
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
benzyl N-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]carbamate
CID 50876966
benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate
CID 98147186
(5S)-5-cyclopropyl-3-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-5-methylimidazolidine-2,4-dione
CID 31569633
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-(2,6-dimethylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol chloride
CID 21236643
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-ol
CID 60632394
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-ol
CID 95232047

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 75114895) is 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CC(O)COCc1ccccc1.
What is the InChIKey of 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GHFRKJQLGUMDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c21-15(11-24-10-12-4-2-1-3-5-12)9-20-18(22)16-13-6-7-14(8-13)17(16)19(20)23/h1-7,13-17,21H,8-11H2.
What are the key properties of 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 327.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 75114895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).