N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide

C20H22N2O4 — CID 166221642

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc2c1OCO2
InChIInChI=1S/C20H22N2O4/c23-16(12-22-9-8-14-4-1-2-5-15(14)11-22)10-21-20(24)17-6-3-7-18-19(17)26-13-25-18/h1-7,16,23H,8-13H2,(H,21,24)
InChIKeyAYPKFLMGISCNKJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.56
Rot. Bonds5

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 166221642) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide
PubChem CID166221642
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc2c1OCO2
InChIInChI=1S/C20H22N2O4/c23-16(12-22-9-8-14-4-1-2-5-15(14)11-22)10-21-20(24)17-6-3-7-18-19(17)26-13-25-18/h1-7,16,23H,8-13H2,(H,21,24)
InChIKeyAYPKFLMGISCNKJ-UHFFFAOYSA-N
XLogP1.56
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
CID 123282403
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,2-oxazole-3-carboxamide
CID 97237895
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide
CID 76901932
[2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate
CID 142727660
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]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
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]-2,3-dihydroindole-1-carboxamide
CID 142428204
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]pyridine-3-carboxamide;ethane
CID 162114767
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]pyridazine-3-carboxamide;ethane
CID 159426981

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide (CID 166221642) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc2c1OCO2.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is AYPKFLMGISCNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-16(12-22-9-8-14-4-1-2-5-15(14)11-22)10-21-20(24)17-6-3-7-18-19(17)26-13-25-18/h1-7,16,23H,8-13H2,(H,21,24).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 166221642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).