methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C26H29FN2O6 — CID 55605786

IUPACmethyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)C1CC(=O)N(c2ccc(C)cc2F)C1
InChIInChI=1S/C26H29FN2O6/c1-15-5-6-20(19(27)9-15)29-14-17(11-24(29)30)26(32)28-8-7-16-10-22(33-2)23(34-3)12-18(16)21(28)13-25(31)35-4/h5-6,9-10,12,17,21H,7-8,11,13-14H2,1-4H3
InChIKeyROSPRQNVHHJFSN-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 55605786) has the molecular formula C26H29FN2O6 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID55605786
Molecular FormulaC26H29FN2O6
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Namemethyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)C1CC(=O)N(c2ccc(C)cc2F)C1
InChIInChI=1S/C26H29FN2O6/c1-15-5-6-20(19(27)9-15)29-14-17(11-24(29)30)26(32)28-8-7-16-10-22(33-2)23(34-3)12-18(16)21(28)13-25(31)35-4/h5-6,9-10,12,17,21H,7-8,11,13-14H2,1-4H3
InChIKeyROSPRQNVHHJFSN-UHFFFAOYSA-N
XLogP3.19
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-fluoro-4-methylphenyl)-4-(4-methoxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 56811933
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 38409779
1-(2-fluoro-4-methylphenyl)-4-(5-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 55607622
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
(4R)-4-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 98672593
N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55604531
1-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55607540
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42895685
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 52536326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 55605786) is methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)C1CC(=O)N(c2ccc(C)cc2F)C1.
What is the InChIKey of methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is ROSPRQNVHHJFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O6/c1-15-5-6-20(19(27)9-15)29-14-17(11-24(29)30)26(32)28-8-7-16-10-22(33-2)23(34-3)12-18(16)21(28)13-25(31)35-4/h5-6,9-10,12,17,21H,7-8,11,13-14H2,1-4H3.
What are the key properties of methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 484.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 55605786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).