N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide

C21H28N4O3 — CID 90328825

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide
SMILESCN(C)c1cncc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H28N4O3/c1-24(2)18-9-20(12-22-10-18)28-15-21(27)23-11-19(26)14-25-8-7-16-5-3-4-6-17(16)13-25/h3-6,9-10,12,19,26H,7-8,11,13-15H2,1-2H3,(H,23,27)
InChIKeyZHLWWXRZDDEQGJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.06
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide (PubChem CID 90328825) 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-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide
PubChem CID90328825
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide
SMILESCN(C)c1cncc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H28N4O3/c1-24(2)18-9-20(12-22-10-18)28-15-21(27)23-11-19(26)14-25-8-7-16-5-3-4-6-17(16)13-25/h3-6,9-10,12,19,26H,7-8,11,13-15H2,1-2H3,(H,23,27)
InChIKeyZHLWWXRZDDEQGJ-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

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide with MolForge

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Related Compounds

(R)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(quinolin-8-yloxy)acetamide
CID 90241758
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(quinolin-8-yloxy)acetamide
CID 75593311
(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(quinolin-8-yloxy)acetamide
CID 90240984
Nampt-IN-1
CID 92044379
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118123942
2-(6-Methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-pyridin-3-ylmethyl-acetamide
CID 866249
3-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 3236048
2-(1-benzyl-3-oxo-2-piperazinyl)-N-[3-(3-pyridinyloxy)propyl]acetamide
CID 24790546
N-(4-propan-2-ylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643568
1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 91800611
N'-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
CID 145950272
4-[(6-ethenyl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145962688

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide (CID 90328825) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide is CN(C)c1cncc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide?
The InChIKey is ZHLWWXRZDDEQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24(2)18-9-20(12-22-10-18)28-15-21(27)23-11-19(26)14-25-8-7-16-5-3-4-6-17(16)13-25/h3-6,9-10,12,19,26H,7-8,11,13-15H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(dimethylamino)-3-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-[[5-(dimethylamino)-3-pyridinyl]oxy]acetamide is sourced from PubChem (CID 90328825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).