(2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate

C11H17N3O4 — CID 123238025

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate
SMILESCN1CC[15N]([13CH2]C(=O)On2c(O)ccc2O)[13CH2][13CH2]1
InChIInChI=1S/C11H17N3O4/c1-12-4-6-13(7-5-12)8-11(17)18-14-9(15)2-3-10(14)16/h2-3,15-16H,4-8H2,1H3/i4+1,6+1,8+1,13+1
InChIKeyDESKONYYFYYUBJ-VEMCNWIUSA-N
MW259.24 g/mol
LogP-0.90
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate (PubChem CID 123238025) has the molecular formula C11H17N3O4 and a molecular weight of 259.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate
PubChem CID123238025
Molecular FormulaC11H17N3O4
Molecular Weight259.24 g/mol
Exact Mass259.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate
SMILESCN1CC[15N]([13CH2]C(=O)On2c(O)ccc2O)[13CH2][13CH2]1
InChIInChI=1S/C11H17N3O4/c1-12-4-6-13(7-5-12)8-11(17)18-14-9(15)2-3-10(14)16/h2-3,15-16H,4-8H2,1H3/i4+1,6+1,8+1,13+1
InChIKeyDESKONYYFYYUBJ-VEMCNWIUSA-N
XLogP-0.90
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
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2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
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CID 3461738
2-(4-methylpiperazin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 43226564
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CID 59824351
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CID 160964399
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2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861812
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate (CID 123238025) is (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate is CN1CC[15N]([13CH2]C(=O)On2c(O)ccc2O)[13CH2][13CH2]1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate?
The InChIKey is DESKONYYFYYUBJ-VEMCNWIUSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-12-4-6-13(7-5-12)8-11(17)18-14-9(15)2-3-10(14)16/h2-3,15-16H,4-8H2,1H3/i4+1,6+1,8+1,13+1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate has a molecular weight of 259.24 g/mol, XLogP of -0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate is sourced from PubChem (CID 123238025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).