methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate

C22H22N2O4 — CID 113189155

IUPACmethyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)N2CCc3ccccc3C2)CC1=O
InChIInChI=1S/C22H22N2O4/c1-28-22(27)18-8-4-5-9-19(18)24-14-17(12-20(24)25)21(26)23-11-10-15-6-2-3-7-16(15)13-23/h2-9,17H,10-14H2,1H3
InChIKeyWBIHNHMCOGWZHD-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.41
Rot. Bonds3

About methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate

methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 113189155) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID113189155
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)N2CCc3ccccc3C2)CC1=O
InChIInChI=1S/C22H22N2O4/c1-28-22(27)18-8-4-5-9-19(18)24-14-17(12-20(24)25)21(26)23-11-10-15-6-2-3-7-16(15)13-23/h2-9,17H,10-14H2,1H3
InChIKeyWBIHNHMCOGWZHD-UHFFFAOYSA-N
XLogP2.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-oxo-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]benzoate
CID 113189120
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 113188501
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 42497316
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 113186748
(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 38409779
methyl 2-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189115
methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189225
methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189228
ethyl 2-[4-(morpholine-4-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113191614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate (CID 113189155) is methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccccc1N1CC(C(=O)N2CCc3ccccc3C2)CC1=O.
What is the InChIKey of methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is WBIHNHMCOGWZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-22(27)18-8-4-5-9-19(18)24-14-17(12-20(24)25)21(26)23-11-10-15-6-2-3-7-16(15)13-23/h2-9,17H,10-14H2,1H3.
What are the key properties of methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 113189155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).