N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide

C21H28N4O3 — CID 90328820

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide
SMILESCN(C)c1cccnc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O3/c1-24(2)19-8-5-10-22-21(19)28-15-20(27)23-12-18(26)14-25-11-9-16-6-3-4-7-17(16)13-25/h3-8,10,18,26H,9,11-15H2,1-2H3,(H,23,27)
InChIKeyBGGSTTQXJNEVNA-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.06
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide (PubChem CID 90328820) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide
PubChem CID90328820
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide
SMILESCN(C)c1cccnc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O3/c1-24(2)19-8-5-10-22-21(19)28-15-20(27)23-12-18(26)14-25-11-9-16-6-3-4-7-17(16)13-25/h3-8,10,18,26H,9,11-15H2,1-2H3,(H,23,27)
InChIKeyBGGSTTQXJNEVNA-UHFFFAOYSA-N
XLogP1.06
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.06
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-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide (CID 90328820) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide is CN(C)c1cccnc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide?
The InChIKey is BGGSTTQXJNEVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24(2)19-8-5-10-22-21(19)28-15-20(27)23-12-18(26)14-25-11-9-16-6-3-4-7-17(16)13-25/h3-8,10,18,26H,9,11-15H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide has a molecular weight of 384.48 g/mol, XLogP of 1.06, 8 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-[[3-(dimethylamino)-2-pyridinyl]oxy]acetamide is sourced from PubChem (CID 90328820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).