5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one

C16H20N2O4 — CID 110689690

IUPAC5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCC(=O)N1)CC2
InChIInChI=1S/C16H20N2O4/c1-21-13-7-10-5-6-18(9-11(10)8-14(13)22-2)16(20)12-3-4-15(19)17-12/h7-8,12H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyMGTKJPVAHCXCJM-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.87
Rot. Bonds3

About 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one (PubChem CID 110689690) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
PubChem CID110689690
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCC(=O)N1)CC2
InChIInChI=1S/C16H20N2O4/c1-21-13-7-10-5-6-18(9-11(10)8-14(13)22-2)16(20)12-3-4-15(19)17-12/h7-8,12H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyMGTKJPVAHCXCJM-UHFFFAOYSA-N
XLogP0.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119679753
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 124689770
(4R)-1-cyclopropyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 94018225
1-cyclopentyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 55359834
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropyl]-(4-methylpiperidin-1-yl)methanone
CID 109132617
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 163317201
(2-aminocyclopentyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119679759
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one
CID 113185612
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropyl]-morpholin-4-ylmethanone
CID 109133328

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one (CID 110689690) is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one is COc1cc2c(cc1OC)CN(C(=O)C1CCC(=O)N1)CC2.
What is the InChIKey of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The InChIKey is MGTKJPVAHCXCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-21-13-7-10-5-6-18(9-11(10)8-14(13)22-2)16(20)12-3-4-15(19)17-12/h7-8,12H,3-6,9H2,1-2H3,(H,17,19).
What are the key properties of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one has a molecular weight of 304.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 110689690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).