methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

C22H24N4O6 — CID 173249972

IUPACmethyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(-c2ccc(OCC3CC(CC(=O)OC)C(=O)N3)cc2)nc1
InChIInChI=1S/C22H24N4O6/c1-30-19(27)10-15-9-16(25-21(15)28)12-32-17-6-3-13(4-7-17)18-8-5-14(11-24-18)20(23)26-22(29)31-2/h3-8,11,15-16H,9-10,12H2,1-2H3,(H,25,28)(H2,23,26,29)
InChIKeyWICHJYFXBJSYNE-UHFFFAOYSA-N
MW440.46 g/mol
LogP1.88
Rot. Bonds7

About methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 173249972) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID173249972
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Namemethyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(-c2ccc(OCC3CC(CC(=O)OC)C(=O)N3)cc2)nc1
InChIInChI=1S/C22H24N4O6/c1-30-19(27)10-15-9-16(25-21(15)28)12-32-17-6-3-13(4-7-17)18-8-5-14(11-24-18)20(23)26-22(29)31-2/h3-8,11,15-16H,9-10,12H2,1-2H3,(H,25,28)(H2,23,26,29)
InChIKeyWICHJYFXBJSYNE-UHFFFAOYSA-N
XLogP1.88
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 173249972) is methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\NC(=O)OC)c1ccc(-c2ccc(OCC3CC(CC(=O)OC)C(=O)N3)cc2)nc1.
What is the InChIKey of methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is WICHJYFXBJSYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-30-19(27)10-15-9-16(25-21(15)28)12-32-17-6-3-13(4-7-17)18-8-5-14(11-24-18)20(23)26-22(29)31-2/h3-8,11,15-16H,9-10,12H2,1-2H3,(H,25,28)(H2,23,26,29).
What are the key properties of methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 440.46 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 173249972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).