4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one

C19H26N2O4 — CID 75460865

IUPAC4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C1CC(=O)N(C)C1)CC2
InChIInChI=1S/C19H26N2O4/c1-4-24-16-8-13-6-7-21(12-14(13)9-17(16)25-5-2)19(23)15-10-18(22)20(3)11-15/h8-9,15H,4-7,10-12H2,1-3H3
InChIKeyBBLLTBONEYTBPO-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.85
Rot. Bonds5

About 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one

4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one (PubChem CID 75460865) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one
PubChem CID75460865
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C1CC(=O)N(C)C1)CC2
InChIInChI=1S/C19H26N2O4/c1-4-24-16-8-13-6-7-21(12-14(13)9-17(16)25-5-2)19(23)15-10-18(22)20(3)11-15/h8-9,15H,4-7,10-12H2,1-3H3
InChIKeyBBLLTBONEYTBPO-UHFFFAOYSA-N
XLogP1.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120618676
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one
CID 113185612
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 75460850
(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
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone
CID 78640436
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 24550551
3-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119693122
(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 38409779
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 113184018

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one?
The IUPAC name of 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one (CID 75460865) is 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one is CCOc1cc2c(cc1OCC)CN(C(=O)C1CC(=O)N(C)C1)CC2.
What is the InChIKey of 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one?
The InChIKey is BBLLTBONEYTBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-24-16-8-13-6-7-21(12-14(13)9-17(16)25-5-2)19(23)15-10-18(22)20(3)11-15/h8-9,15H,4-7,10-12H2,1-3H3.
What are the key properties of 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one?
4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one has a molecular weight of 346.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 75460865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).