1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C24H28N2O6 — CID 46432185

IUPAC1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(C(C)NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)ccc1OC(C)C
InChIInChI=1S/C24H28N2O6/c1-14(2)32-20-7-5-16(9-21(20)29-4)15(3)25-24(28)17-10-23(27)26(12-17)18-6-8-19-22(11-18)31-13-30-19/h5-9,11,14-15,17H,10,12-13H2,1-4H3,(H,25,28)
InChIKeyULCGPWSSZSTSRL-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.44
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46432185) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46432185
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(C(C)NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)ccc1OC(C)C
InChIInChI=1S/C24H28N2O6/c1-14(2)32-20-7-5-16(9-21(20)29-4)15(3)25-24(28)17-10-23(27)26(12-17)18-6-8-19-22(11-18)31-13-30-19/h5-9,11,14-15,17H,10,12-13H2,1-4H3,(H,25,28)
InChIKeyULCGPWSSZSTSRL-UHFFFAOYSA-N
XLogP3.44
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108791269
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4906200
1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55581456
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 43060252
1-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46432040
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 18160481
5-oxo-1-(3,4,5-trimethoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 55709359
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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 55575643
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 46432185) is 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1cc(C(C)NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)ccc1OC(C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ULCGPWSSZSTSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-14(2)32-20-7-5-16(9-21(20)29-4)15(3)25-24(28)17-10-23(27)26(12-17)18-6-8-19-22(11-18)31-13-30-19/h5-9,11,14-15,17H,10,12-13H2,1-4H3,(H,25,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46432185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).