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

C21H28N4O4 — CID 138482577

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
SMILESCC(O)Nc1ccncc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O4/c1-15(26)24-19-6-8-22-11-20(19)29-14-21(28)23-10-18(27)13-25-9-7-16-4-2-3-5-17(16)12-25/h2-6,8,11,15,18,26-27H,7,9-10,12-14H2,1H3,(H,22,24)(H,23,28)
InChIKeyYZPWTEJLOVPREV-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.75
Rot. Bonds9

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide (PubChem CID 138482577) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
PubChem CID138482577
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
SMILESCC(O)Nc1ccncc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O4/c1-15(26)24-19-6-8-22-11-20(19)29-14-21(28)23-10-18(27)13-25-9-7-16-4-2-3-5-17(16)12-25/h2-6,8,11,15,18,26-27H,7,9-10,12-14H2,1H3,(H,22,24)(H,23,28)
InChIKeyYZPWTEJLOVPREV-UHFFFAOYSA-N
XLogP0.75
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide
CID 123996935
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide
CID 123469784
3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide
CID 118547109
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide
CID 123353082
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-furo[2,3-c]pyridin-2-ylpropanamide
CID 76901650
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide;sulfane
CID 160757200
3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 123633076

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide (CID 138482577) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide is CC(O)Nc1ccncc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide?
The InChIKey is YZPWTEJLOVPREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-15(26)24-19-6-8-22-11-20(19)29-14-21(28)23-10-18(27)13-25-9-7-16-4-2-3-5-17(16)12-25/h2-6,8,11,15,18,26-27H,7,9-10,12-14H2,1H3,(H,22,24)(H,23,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide has a molecular weight of 400.48 g/mol, XLogP of 0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide is sourced from PubChem (CID 138482577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).