3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione

C17H22N2O4 — CID 171847104

IUPAC3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
SMILESCOC1=C2CCCCN(C3CCC(=O)NC3=O)C(=O)C2=CCC1
InChIInChI=1S/C17H22N2O4/c1-23-14-7-4-6-12-11(14)5-2-3-10-19(17(12)22)13-8-9-15(20)18-16(13)21/h6,13H,2-5,7-10H2,1H3,(H,18,20,21)
InChIKeyUGWMJLBPSTWNLM-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.42
Rot. Bonds2

About 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione

3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione (PubChem CID 171847104) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
PubChem CID171847104
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
SMILESCOC1=C2CCCCN(C3CCC(=O)NC3=O)C(=O)C2=CCC1
InChIInChI=1S/C17H22N2O4/c1-23-14-7-4-6-12-11(14)5-2-3-10-19(17(12)22)13-8-9-15(20)18-16(13)21/h6,13H,2-5,7-10H2,1H3,(H,18,20,21)
InChIKeyUGWMJLBPSTWNLM-UHFFFAOYSA-N
XLogP1.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione with MolForge

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Related Compounds

3-(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)piperidine-2,6-dione
CID 170614731
(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium
CID 175630913
3-(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)piperidine-2,6-dione
CID 170625595
3-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342225
3-(5-methoxy-3H-1,2-benzothiazol-2-yl)piperidine-2,6-dione
CID 146350908
3-(5-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 139483267
(10S)-4-methyl-1,4,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 11447312
2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342404
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]azanium
CID 163510675
3-(4-chloro-7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342046
2-(2,6-dioxopiperidin-3-yl)-7-hydroxy-4,5-dihydroisoindole-1,3-dione
CID 163373811
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione (CID 171847104) is 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione is COC1=C2CCCCN(C3CCC(=O)NC3=O)C(=O)C2=CCC1.
What is the InChIKey of 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
The InChIKey is UGWMJLBPSTWNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-14-7-4-6-12-11(14)5-2-3-10-19(17(12)22)13-8-9-15(20)18-16(13)21/h6,13H,2-5,7-10H2,1H3,(H,18,20,21).
What are the key properties of 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione has a molecular weight of 318.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 171847104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).