1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea

C21H23N3O6 — CID 7552292

IUPAC1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(OC)c1
InChIInChI=1S/C21H23N3O6/c1-27-15-4-5-16(18(11-15)28-2)23-21(26)22-13-9-20(25)24(12-13)14-3-6-17-19(10-14)30-8-7-29-17/h3-6,10-11,13H,7-9,12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1
InChIKeyOKXTUIZOVIAIQR-ZDUSSCGKSA-N
MW413.43 g/mol
LogP2.40
Rot. Bonds5

About 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 7552292) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea
PubChem CID7552292
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(OC)c1
InChIInChI=1S/C21H23N3O6/c1-27-15-4-5-16(18(11-15)28-2)23-21(26)22-13-9-20(25)24(12-13)14-3-6-17-19(10-14)30-8-7-29-17/h3-6,10-11,13H,7-9,12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1
InChIKeyOKXTUIZOVIAIQR-ZDUSSCGKSA-N
XLogP2.40
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea (CID 7552292) is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(OC)c1.
What is the InChIKey of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea?
The InChIKey is OKXTUIZOVIAIQR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-27-15-4-5-16(18(11-15)28-2)23-21(26)22-13-9-20(25)24(12-13)14-3-6-17-19(10-14)30-8-7-29-17/h3-6,10-11,13H,7-9,12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea?
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 413.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 7552292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).