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

C21H30N2O4 — CID 113185612

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CC(=O)N(CCC(C)C)C1)CC2
InChIInChI=1S/C21H30N2O4/c1-14(2)5-7-22-13-17(11-20(22)24)21(25)23-8-6-15-9-18(26-3)19(27-4)10-16(15)12-23/h9-10,14,17H,5-8,11-13H2,1-4H3
InChIKeyXTFPTMUISOLSEN-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.48
Rot. Bonds6

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

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 113185612) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID113185612
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CC(=O)N(CCC(C)C)C1)CC2
InChIInChI=1S/C21H30N2O4/c1-14(2)5-7-22-13-17(11-20(22)24)21(25)23-8-6-15-9-18(26-3)19(27-4)10-16(15)12-23/h9-10,14,17H,5-8,11-13H2,1-4H3
InChIKeyXTFPTMUISOLSEN-UHFFFAOYSA-N
XLogP2.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one with MolForge

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Related Compounds

(4R)-1-cyclopropyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 94018225
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 113184018
1-cyclopentyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 55359834
4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one
CID 75460865
(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 38409779
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 113184636
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
(4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one
CID 29147871
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-2-oxoacetamide
CID 108983974
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 163317201
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one (CID 113185612) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one is COc1cc2c(cc1OC)CN(C(=O)C1CC(=O)N(CCC(C)C)C1)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is XTFPTMUISOLSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(2)5-7-22-13-17(11-20(22)24)21(25)23-8-6-15-9-18(26-3)19(27-4)10-16(15)12-23/h9-10,14,17H,5-8,11-13H2,1-4H3.
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 374.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 113185612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).