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

C20H26N4O5 — CID 7552232

IUPAC1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCC1=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H26N4O5/c25-18-3-1-7-23(18)8-2-6-21-20(27)22-14-11-19(26)24(13-14)15-4-5-16-17(12-15)29-10-9-28-16/h4-5,12,14H,1-3,6-11,13H2,(H2,21,22,27)/t14-/m1/s1
InChIKeyOZQODXMTDYYCTK-CQSZACIVSA-N
MW402.45 g/mol
LogP0.87
Rot. Bonds6

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

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (PubChem CID 7552232) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
PubChem CID7552232
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCC1=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H26N4O5/c25-18-3-1-7-23(18)8-2-6-21-20(27)22-14-11-19(26)24(13-14)15-4-5-16-17(12-15)29-10-9-28-16/h4-5,12,14H,1-3,6-11,13H2,(H2,21,22,27)/t14-/m1/s1
InChIKeyOZQODXMTDYYCTK-CQSZACIVSA-N
XLogP0.87
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 7552158
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 43006162
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7513825
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7544280
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-propan-2-yloxypropyl)urea
CID 7552153
3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
CID 7552335
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 41234836
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547
1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18572732
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 7244288
1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552143
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7216038

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (CID 7552232) is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The canonical SMILES for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is O=C(NCCCN1CCCC1=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The InChIKey is OZQODXMTDYYCTK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N4O5/c25-18-3-1-7-23(18)8-2-6-21-20(27)22-14-11-19(26)24(13-14)15-4-5-16-17(12-15)29-10-9-28-16/h4-5,12,14H,1-3,6-11,13H2,(H2,21,22,27)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea has a molecular weight of 402.45 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 7552232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).