(3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C20H27N2O3+ — CID 11901535

IUPAC(3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1
InChIInChI=1S/C20H26N2O3/c1-25-16-10-8-15(9-11-16)22-19(23)13-18(20(22)24)21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17-18H,2-7,12-13H2,1H3/p+1/t14-,17+,18-/m1/s1
InChIKeyWWHFQRGCCRXFNB-FHLIZLRMSA-O
MW343.45 g/mol
LogP1.56
Rot. Bonds3

About (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

(3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 11901535) has the molecular formula C20H27N2O3+ and a molecular weight of 343.45 g/mol. Its IUPAC name is (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID11901535
Molecular FormulaC20H27N2O3+
Molecular Weight343.45 g/mol
Exact Mass343.20
IUPAC Name(3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1
InChIInChI=1S/C20H26N2O3/c1-25-16-10-8-15(9-11-16)22-19(23)13-18(20(22)24)21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17-18H,2-7,12-13H2,1H3/p+1/t14-,17+,18-/m1/s1
InChIKeyWWHFQRGCCRXFNB-FHLIZLRMSA-O
XLogP1.56
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11861218
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2116340
(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7074122
cyclopentyl-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4744551
(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7298601
(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7288945
(3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 11921554
(3S)-1-(4-methoxyphenyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 102380691

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 11901535) is (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1.
What is the InChIKey of (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is WWHFQRGCCRXFNB-FHLIZLRMSA-O. The full InChI is InChI=1S/C20H26N2O3/c1-25-16-10-8-15(9-11-16)22-19(23)13-18(20(22)24)21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17-18H,2-7,12-13H2,1H3/p+1/t14-,17+,18-/m1/s1.
What are the key properties of (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 343.45 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 11901535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).