N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide

C22H26N4O3 — CID 90241401

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide
SMILESCn1ncc2ccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)cc21
InChIInChI=1S/C22H26N4O3/c1-25-21-10-20(7-6-17(21)11-24-25)29-15-22(28)23-12-19(27)14-26-9-8-16-4-2-3-5-18(16)13-26/h2-7,10-11,19,27H,8-9,12-15H2,1H3,(H,23,28)
InChIKeyJJSMEMABSCDVRO-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.49
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide (PubChem CID 90241401) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide
PubChem CID90241401
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide
SMILESCn1ncc2ccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)cc21
InChIInChI=1S/C22H26N4O3/c1-25-21-10-20(7-6-17(21)11-24-25)29-15-22(28)23-12-19(27)14-26-9-8-16-4-2-3-5-18(16)13-26/h2-7,10-11,19,27H,8-9,12-15H2,1H3,(H,23,28)
InChIKeyJJSMEMABSCDVRO-UHFFFAOYSA-N
XLogP1.49
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.49
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-methylindazol-6-yl)oxyacetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide (CID 90241401) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide is Cn1ncc2ccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)cc21.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide?
The InChIKey is JJSMEMABSCDVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-25-21-10-20(7-6-17(21)11-24-25)29-15-22(28)23-12-19(27)14-26-9-8-16-4-2-3-5-18(16)13-26/h2-7,10-11,19,27H,8-9,12-15H2,1H3,(H,23,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-6-yl)oxyacetamide has a molecular weight of 394.48 g/mol, XLogP of 1.49, 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-methylindazol-6-yl)oxyacetamide is sourced from PubChem (CID 90241401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).