1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one

C22H22N2O4 — CID 166213816

IUPAC1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
SMILESCC1Cc2ccccc2CN1C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H22N2O4/c1-14-8-15-4-2-3-5-16(15)11-23(14)22(26)17-9-21(25)24(12-17)18-6-7-19-20(10-18)28-13-27-19/h2-7,10,14,17H,8-9,11-13H2,1H3
InChIKeyLSQPEEAFZFSDQN-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.74
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one (PubChem CID 166213816) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
PubChem CID166213816
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
SMILESCC1Cc2ccccc2CN1C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H22N2O4/c1-14-8-15-4-2-3-5-16(15)11-23(14)22(26)17-9-21(25)24(12-17)18-6-7-19-20(10-18)28-13-27-19/h2-7,10,14,17H,8-9,11-13H2,1H3
InChIKeyLSQPEEAFZFSDQN-UHFFFAOYSA-N
XLogP2.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 31851306
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 119471017
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
1-(1,3-benzodioxol-5-yl)-4-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)pyrrolidin-2-one
CID 43066707
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55581832
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(4R)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-2-one
CID 30841472

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one (CID 166213816) is 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one is CC1Cc2ccccc2CN1C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The InChIKey is LSQPEEAFZFSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-8-15-4-2-3-5-16(15)11-23(14)22(26)17-9-21(25)24(12-17)18-6-7-19-20(10-18)28-13-27-19/h2-7,10,14,17H,8-9,11-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one has a molecular weight of 378.43 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 166213816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).