1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione

C17H26N2O3 — CID 100864507

IUPAC1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
SMILESC[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)CCN2C(=O)CCC2=O)C1
InChIInChI=1S/C17H26N2O3/c1-12-4-5-14-13(11-12)3-2-9-18(14)17(22)8-10-19-15(20)6-7-16(19)21/h12-14H,2-11H2,1H3/t12-,13+,14-/m1/s1
InChIKeyZCYYRPCWEZBVJE-HZSPNIEDSA-N
MW306.41 g/mol
LogP1.95
Rot. Bonds3

About 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione

1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione (PubChem CID 100864507) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
PubChem CID100864507
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
SMILESC[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)CCN2C(=O)CCC2=O)C1
InChIInChI=1S/C17H26N2O3/c1-12-4-5-14-13(11-12)3-2-9-18(14)17(22)8-10-19-15(20)6-7-16(19)21/h12-14H,2-11H2,1H3/t12-,13+,14-/m1/s1
InChIKeyZCYYRPCWEZBVJE-HZSPNIEDSA-N
XLogP1.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione (CID 100864507) is 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione is C[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)CCN2C(=O)CCC2=O)C1.
What is the InChIKey of 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
The InChIKey is ZCYYRPCWEZBVJE-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-4-5-14-13(11-12)3-2-9-18(14)17(22)8-10-19-15(20)6-7-16(19)21/h12-14H,2-11H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione has a molecular weight of 306.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aS,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 100864507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).