[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate

C17H27N2O4+ — CID 11859134

IUPAC[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESO=C(CCN1C(=O)CCC1=O)OC[C@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C17H26N2O4/c20-15-6-7-16(21)19(15)11-8-17(22)23-12-13-4-3-10-18-9-2-1-5-14(13)18/h13-14H,1-12H2/p+1/t13-,14+/m1/s1
InChIKeyVGRHPOFGZZATBT-KGLIPLIRSA-O
MW323.41 g/mol
LogP-0.08
Rot. Bonds5

About [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate

[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate (PubChem CID 11859134) has the molecular formula C17H27N2O4+ and a molecular weight of 323.41 g/mol. Its IUPAC name is [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Name[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate
PubChem CID11859134
Molecular FormulaC17H27N2O4+
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESO=C(CCN1C(=O)CCC1=O)OC[C@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C17H26N2O4/c20-15-6-7-16(21)19(15)11-8-17(22)23-12-13-4-3-10-18-9-2-1-5-14(13)18/h13-14H,1-12H2/p+1/t13-,14+/m1/s1
InChIKeyVGRHPOFGZZATBT-KGLIPLIRSA-O
XLogP-0.08
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The IUPAC name of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate (CID 11859134) is [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The canonical SMILES for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate is O=C(CCN1C(=O)CCC1=O)OC[C@H]1CCC[NH+]2CCCC[C@@H]12.
What is the InChIKey of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The InChIKey is VGRHPOFGZZATBT-KGLIPLIRSA-O. The full InChI is InChI=1S/C17H26N2O4/c20-15-6-7-16(21)19(15)11-8-17(22)23-12-13-4-3-10-18-9-2-1-5-14(13)18/h13-14H,1-12H2/p+1/t13-,14+/m1/s1.
What are the key properties of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate has a molecular weight of 323.41 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 11859134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).