(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one

C25H34N2O4 — CID 7343338

IUPAC(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2CC(=O)N(CCCN(C)CCc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C25H34N2O4/c1-26(15-12-19-6-11-23(30-3)24(16-19)31-4)13-5-14-27-18-21(17-25(27)28)20-7-9-22(29-2)10-8-20/h6-11,16,21H,5,12-15,17-18H2,1-4H3/t21-/m1/s1
InChIKeyBSSMOKPJLOCBFI-OAQYLSRUSA-N
MW426.56 g/mol
LogP3.59
Rot. Bonds11

About (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one

(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 7343338) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID7343338
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2CC(=O)N(CCCN(C)CCc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C25H34N2O4/c1-26(15-12-19-6-11-23(30-3)24(16-19)31-4)13-5-14-27-18-21(17-25(27)28)20-7-9-22(29-2)10-8-20/h6-11,16,21H,5,12-15,17-18H2,1-4H3/t21-/m1/s1
InChIKeyBSSMOKPJLOCBFI-OAQYLSRUSA-N
XLogP3.59
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
(4S)-1-[3-(dimethylamino)propyl]-4-phenylpyrrolidin-2-one
CID 746436
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one
CID 15650827
4-(4-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 18361933
(3R)-N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51868854
N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052709
2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one
CID 22750118
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one (CID 7343338) is (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc([C@@H]2CC(=O)N(CCCN(C)CCc3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is BSSMOKPJLOCBFI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-26(15-12-19-6-11-23(30-3)24(16-19)31-4)13-5-14-27-18-21(17-25(27)28)20-7-9-22(29-2)10-8-20/h6-11,16,21H,5,12-15,17-18H2,1-4H3/t21-/m1/s1.
What are the key properties of (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one?
(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 426.56 g/mol, XLogP of 3.59, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 7343338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).