1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide

C21H21N3O7 — CID 55581456

IUPAC1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C21H21N3O7/c1-28-15-5-3-12(7-17(15)29-2)20(26)22-23-21(27)13-8-19(25)24(10-13)14-4-6-16-18(9-14)31-11-30-16/h3-7,9,13H,8,10-11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyMSOTZMRQSOXXHK-UHFFFAOYSA-N
MW427.41 g/mol
LogP1.25
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide

1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 55581456) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID55581456
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C21H21N3O7/c1-28-15-5-3-12(7-17(15)29-2)20(26)22-23-21(27)13-8-19(25)24(10-13)14-4-6-16-18(9-14)31-11-30-16/h3-7,9,13H,8,10-11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyMSOTZMRQSOXXHK-UHFFFAOYSA-N
XLogP1.25
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 47024185
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9399863
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51935339
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46596283
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589197
N'-(4-ethoxy-3-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 46656734
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589182
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55543586
1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46432185
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 43060252

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide (CID 55581456) is 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide is COc1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is MSOTZMRQSOXXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-28-15-5-3-12(7-17(15)29-2)20(26)22-23-21(27)13-8-19(25)24(10-13)14-4-6-16-18(9-14)31-11-30-16/h3-7,9,13H,8,10-11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 427.41 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 55581456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).