(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

C24H28N2O3 — CID 125176594

IUPAC(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C[C@@]2(CCC(=O)N3CCc4ccccc4C3)CCC(=O)N2)cc1
InChIInChI=1S/C24H28N2O3/c1-29-21-8-6-18(7-9-21)16-24(13-10-22(27)25-24)14-11-23(28)26-15-12-19-4-2-3-5-20(19)17-26/h2-9H,10-17H2,1H3,(H,25,27)/t24-/m0/s1
InChIKeyNOICSHSLBPAPNQ-DEOSSOPVSA-N
MW392.50 g/mol
LogP3.25
Rot. Bonds6

About (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 125176594) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID125176594
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C[C@@]2(CCC(=O)N3CCc4ccccc4C3)CCC(=O)N2)cc1
InChIInChI=1S/C24H28N2O3/c1-29-21-8-6-18(7-9-21)16-24(13-10-22(27)25-24)14-11-23(28)26-15-12-19-4-2-3-5-20(19)17-26/h2-9H,10-17H2,1H3,(H,25,27)/t24-/m0/s1
InChIKeyNOICSHSLBPAPNQ-DEOSSOPVSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 118756315
5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 126466483
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42449550
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45235007
4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 45182854
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644
5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45240558
(5S)-5-[3-[(3S)-3-methoxypiperidin-1-yl]-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
CID 42372930
(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 29152960
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 125159587
(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42210699
1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 42163297

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 125176594) is (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(C[C@@]2(CCC(=O)N3CCc4ccccc4C3)CCC(=O)N2)cc1.
What is the InChIKey of (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is NOICSHSLBPAPNQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-29-21-8-6-18(7-9-21)16-24(13-10-22(27)25-24)14-11-23(28)26-15-12-19-4-2-3-5-20(19)17-26/h2-9H,10-17H2,1H3,(H,25,27)/t24-/m0/s1.
What are the key properties of (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 392.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 125176594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).