1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one

C24H26ClN3O5 — CID 43060493

IUPAC1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C24H26ClN3O5/c1-31-20-4-2-18(25)10-16(20)13-26-6-8-27(9-7-26)24(30)17-11-23(29)28(14-17)19-3-5-21-22(12-19)33-15-32-21/h2-5,10,12,17H,6-9,11,13-15H2,1H3
InChIKeyMUHHTCCNZCPEDG-UHFFFAOYSA-N
MW471.94 g/mol
LogP2.77
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 43060493) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID43060493
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C24H26ClN3O5/c1-31-20-4-2-18(25)10-16(20)13-26-6-8-27(9-7-26)24(30)17-11-23(29)28(14-17)19-3-5-21-22(12-19)33-15-32-21/h2-5,10,12,17H,6-9,11,13-15H2,1H3
InChIKeyMUHHTCCNZCPEDG-UHFFFAOYSA-N
XLogP2.77
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 43060095
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
N-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 43057084
(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-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
(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-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55917098
1-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17225425

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 43060493) is 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(Cl)cc1CN1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is MUHHTCCNZCPEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-31-20-4-2-18(25)10-16(20)13-26-6-8-27(9-7-26)24(30)17-11-23(29)28(14-17)19-3-5-21-22(12-19)33-15-32-21/h2-5,10,12,17H,6-9,11,13-15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one?
1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 471.94 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 43060493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).