N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane

C20H27N3O2 — CID 162114766

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
SMILESCC.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccnc1
InChIInChI=1S/C18H21N3O2.C2H6/c22-17(11-20-18(23)15-6-3-8-19-10-15)13-21-9-7-14-4-1-2-5-16(14)12-21;1-2/h1-6,8,10,17,22H,7,9,11-13H2,(H,20,23);1-2H3/t17-;/m0./s1
InChIKeyZGPTZCOAQSTOLO-LMOVPXPDSA-N
MW341.46 g/mol
LogP2.26
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane (PubChem CID 162114766) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
PubChem CID162114766
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
SMILESCC.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccnc1
InChIInChI=1S/C18H21N3O2.C2H6/c22-17(11-20-18(23)15-6-3-8-19-10-15)13-21-9-7-14-4-1-2-5-16(14)12-21;1-2/h1-6,8,10,17,22H,7,9,11-13H2,(H,20,23);1-2H3/t17-;/m0./s1
InChIKeyZGPTZCOAQSTOLO-LMOVPXPDSA-N
XLogP2.26
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane with MolForge

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-3-carboxamide
CID 131971608
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426980
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426981
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(pyridin-3-ylmethyl)urea
CID 110893301
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 166234870
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyridin-3-ylmethylamino)pyridine-4-carboxamide
CID 123956111
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
CID 146707166
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide
CID 123265124
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 123895356

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane (CID 162114766) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane is CC.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccnc1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane?
The InChIKey is ZGPTZCOAQSTOLO-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H21N3O2.C2H6/c22-17(11-20-18(23)15-6-3-8-19-10-15)13-21-9-7-14-4-1-2-5-16(14)12-21;1-2/h1-6,8,10,17,22H,7,9,11-13H2,(H,20,23);1-2H3/t17-;/m0./s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane has a molecular weight of 341.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane is sourced from PubChem (CID 162114766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).