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

C20H22N4O4 — CID 72850195

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea
SMILESO=C1CC[C@@H](CN(Cc2ccccn2)C(=O)Nc2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C20H22N4O4/c25-19-7-5-16(22-19)13-24(12-15-3-1-2-8-21-15)20(26)23-14-4-6-17-18(11-14)28-10-9-27-17/h1-4,6,8,11,16H,5,7,9-10,12-13H2,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyUVCGLHVHAIHTNU-INIZCTEOSA-N
MW382.42 g/mol
LogP2.17
Rot. Bonds5

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea (PubChem CID 72850195) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea
PubChem CID72850195
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea
SMILESO=C1CC[C@@H](CN(Cc2ccccn2)C(=O)Nc2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C20H22N4O4/c25-19-7-5-16(22-19)13-24(12-15-3-1-2-8-21-15)20(26)23-14-4-6-17-18(11-14)28-10-9-27-17/h1-4,6,8,11,16H,5,7,9-10,12-13H2,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyUVCGLHVHAIHTNU-INIZCTEOSA-N
XLogP2.17
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-5-carboxamide
CID 70736934
5,6-dimethyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
CID 70719764
5-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 155491458
6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 171387881
2-tert-butyl-6-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 70725136
3-(6-methoxy-3-pyridinyl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 118773691
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-phenyl-N-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176503298
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylamino)pyridine-4-carboxamide
CID 109171786
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(pyridine-2-carbonylamino)phenyl]oxamide
CID 3220639
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725101
1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-pyridin-2-ylethyl)urea
CID 2812851
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidin-4-yl]propanamide
CID 45238770

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea (CID 72850195) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea is O=C1CC[C@@H](CN(Cc2ccccn2)C(=O)Nc2ccc3c(c2)OCCO3)N1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea?
The InChIKey is UVCGLHVHAIHTNU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-19-7-5-16(22-19)13-24(12-15-3-1-2-8-21-15)20(26)23-14-4-6-17-18(11-14)28-10-9-27-17/h1-4,6,8,11,16H,5,7,9-10,12-13H2,(H,22,25)(H,23,26)/t16-/m0/s1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea has a molecular weight of 382.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 72850195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).