N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride

C18H29Cl2N3O2 — CID 119850416

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCCC(CNC(=O)C1CC(O)CN1)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C18H27N3O2.2ClH/c1-2-15(10-20-18(23)17-9-16(22)11-19-17)21-8-7-13-5-3-4-6-14(13)12-21;;/h3-6,15-17,19,22H,2,7-12H2,1H3,(H,20,23);2*1H
InChIKeyGHWZGVBDMYDXPL-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.51
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 119850416) has the molecular formula C18H29Cl2N3O2 and a molecular weight of 390.36 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
PubChem CID119850416
Molecular FormulaC18H29Cl2N3O2
Molecular Weight390.36 g/mol
Exact Mass389.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCCC(CNC(=O)C1CC(O)CN1)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C18H27N3O2.2ClH/c1-2-15(10-20-18(23)17-9-16(22)11-19-17)21-8-7-13-5-3-4-6-14(13)12-21;;/h3-6,15-17,19,22H,2,7-12H2,1H3,(H,20,23);2*1H
InChIKeyGHWZGVBDMYDXPL-UHFFFAOYSA-N
XLogP1.51
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974938
N-[2-(2,3-dihydroindol-1-yl)propyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119856800
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
CID 46414357
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride
CID 119850402
(2S,4R)-N-(2,2-diphenylethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 125150269
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
4-hydroxy-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 119902086
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55610847
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride (CID 119850416) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride is CCC(CNC(=O)C1CC(O)CN1)N1CCc2ccccc2C1.Cl.Cl.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is GHWZGVBDMYDXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.2ClH/c1-2-15(10-20-18(23)17-9-16(22)11-19-17)21-8-7-13-5-3-4-6-14(13)12-21;;/h3-6,15-17,19,22H,2,7-12H2,1H3,(H,20,23);2*1H.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 390.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119850416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).