1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide

C23H26N2O8S — CID 3720705

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(CN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)S(C)(=O)=O)c1OC
InChIInChI=1S/C23H26N2O8S/c1-30-19-6-4-5-15(22(19)31-2)14-25(34(3,28)29)23(27)16-11-21(26)24(13-16)17-7-8-18-20(12-17)33-10-9-32-18/h4-8,12,16H,9-11,13-14H2,1-3H3
InChIKeyPZVNWTDWZNNVHC-UHFFFAOYSA-N
MW490.53 g/mol
LogP1.82
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 3720705) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
PubChem CID3720705
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(CN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)S(C)(=O)=O)c1OC
InChIInChI=1S/C23H26N2O8S/c1-30-19-6-4-5-15(22(19)31-2)14-25(34(3,28)29)23(27)16-11-21(26)24(13-16)17-7-8-18-20(12-17)33-10-9-32-18/h4-8,12,16H,9-11,13-14H2,1-3H3
InChIKeyPZVNWTDWZNNVHC-UHFFFAOYSA-N
XLogP1.82
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3,4-dimethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55573840
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30253438
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580921
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 27843502
1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952700
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43048889
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea
CID 7244298
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 24552147
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30796584
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide (CID 3720705) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide is COc1cccc(CN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)S(C)(=O)=O)c1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PZVNWTDWZNNVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-30-19-6-4-5-15(22(19)31-2)14-25(34(3,28)29)23(27)16-11-21(26)24(13-16)17-7-8-18-20(12-17)33-10-9-32-18/h4-8,12,16H,9-11,13-14H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3720705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).