5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one

C25H30N2O4 — CID 118756315

IUPAC5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCC1(Cc3ccccc3)CCC(=O)N1)CC2
InChIInChI=1S/C25H30N2O4/c1-30-21-14-19-10-13-27(17-20(19)15-22(21)31-2)24(29)9-12-25(11-8-23(28)26-25)16-18-6-4-3-5-7-18/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,26,28)
InChIKeySBDKENCYIGUFAR-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.26
Rot. Bonds7

About 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one

5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one (PubChem CID 118756315) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one
PubChem CID118756315
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCC1(Cc3ccccc3)CCC(=O)N1)CC2
InChIInChI=1S/C25H30N2O4/c1-30-21-14-19-10-13-27(17-20(19)15-22(21)31-2)24(29)9-12-25(11-8-23(28)26-25)16-18-6-4-3-5-7-18/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,26,28)
InChIKeySBDKENCYIGUFAR-UHFFFAOYSA-N
XLogP3.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 125176594
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
5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45169979
4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 45182854
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
5-ethyl-5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]pyrrolidin-2-one
CID 45194520
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 42236300
5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 45188730
(5S)-5-[3-[(3S)-3-benzoylpiperidin-1-yl]-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 42238090

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one (CID 118756315) is 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one is COc1cc2c(cc1OC)CN(C(=O)CCC1(Cc3ccccc3)CCC(=O)N1)CC2.
What is the InChIKey of 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is SBDKENCYIGUFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-21-14-19-10-13-27(17-20(19)15-22(21)31-2)24(29)9-12-25(11-8-23(28)26-25)16-18-6-4-3-5-7-18/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,26,28).
What are the key properties of 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one?
5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 422.53 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 118756315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).