N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide

C22H24N4O3 — CID 90328783

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide
SMILESO=C(COc1cccc2nccnc12)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H24N4O3/c27-18(14-26-11-8-16-4-1-2-5-17(16)13-26)12-25-21(28)15-29-20-7-3-6-19-22(20)24-10-9-23-19/h1-7,9-10,18,27H,8,11-15H2,(H,25,28)
InChIKeyOJJCZUDKSHLHJQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.54
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide (PubChem CID 90328783) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide
PubChem CID90328783
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide
SMILESO=C(COc1cccc2nccnc12)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H24N4O3/c27-18(14-26-11-8-16-4-1-2-5-17(16)13-26)12-25-21(28)15-29-20-7-3-6-19-22(20)24-10-9-23-19/h1-7,9-10,18,27H,8,11-15H2,(H,25,28)
InChIKeyOJJCZUDKSHLHJQ-UHFFFAOYSA-N
XLogP1.54
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide (CID 90328783) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide is O=C(COc1cccc2nccnc12)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide?
The InChIKey is OJJCZUDKSHLHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-18(14-26-11-8-16-4-1-2-5-17(16)13-26)12-25-21(28)15-29-20-7-3-6-19-22(20)24-10-9-23-19/h1-7,9-10,18,27H,8,11-15H2,(H,25,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide has a molecular weight of 392.46 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinoxalin-5-yloxyacetamide is sourced from PubChem (CID 90328783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).