N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide

C23H28N4O3 — CID 90328835

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide
SMILESCc1nn(C)c2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c12
InChIInChI=1S/C23H28N4O3/c1-16-23-20(26(2)25-16)8-5-9-21(23)30-15-22(29)24-12-19(28)14-27-11-10-17-6-3-4-7-18(17)13-27/h3-9,19,28H,10-15H2,1-2H3,(H,24,29)
InChIKeyXVBCCWIJVHIERG-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.80
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide (PubChem CID 90328835) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide
PubChem CID90328835
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide
SMILESCc1nn(C)c2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c12
InChIInChI=1S/C23H28N4O3/c1-16-23-20(26(2)25-16)8-5-9-21(23)30-15-22(29)24-12-19(28)14-27-11-10-17-6-3-4-7-18(17)13-27/h3-9,19,28H,10-15H2,1-2H3,(H,24,29)
InChIKeyXVBCCWIJVHIERG-UHFFFAOYSA-N
XLogP1.80
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.80
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-(1,3-dimethylindazol-4-yl)oxyacetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide (CID 90328835) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide is Cc1nn(C)c2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c12.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide?
The InChIKey is XVBCCWIJVHIERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16-23-20(26(2)25-16)8-5-9-21(23)30-15-22(29)24-12-19(28)14-27-11-10-17-6-3-4-7-18(17)13-27/h3-9,19,28H,10-15H2,1-2H3,(H,24,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,3-dimethylindazol-4-yl)oxyacetamide has a molecular weight of 408.50 g/mol, XLogP of 1.80, 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-(1,3-dimethylindazol-4-yl)oxyacetamide is sourced from PubChem (CID 90328835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).