2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid

C19H26N2O3 — CID 120974938

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCC(CNC(=O)C1CCC1C(=O)O)N1CCc2ccccc2C1
InChIInChI=1S/C19H26N2O3/c1-2-15(11-20-18(22)16-7-8-17(16)19(23)24)21-10-9-13-5-3-4-6-14(13)12-21/h3-6,15-17H,2,7-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyJDBQXKKZCIDNEH-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.05
Rot. Bonds6

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974938) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974938
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCC(CNC(=O)C1CCC1C(=O)O)N1CCc2ccccc2C1
InChIInChI=1S/C19H26N2O3/c1-2-15(11-20-18(22)16-7-8-17(16)19(23)24)21-10-9-13-5-3-4-6-14(13)12-21/h3-6,15-17H,2,7-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyJDBQXKKZCIDNEH-UHFFFAOYSA-N
XLogP2.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
CID 46414357
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119850416
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
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]-1-phenylcyclobutane-1-carboxamide
CID 55610943
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride
CID 119850402
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46423937
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120974938) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid is CCC(CNC(=O)C1CCC1C(=O)O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is JDBQXKKZCIDNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-2-15(11-20-18(22)16-7-8-17(16)19(23)24)21-10-9-13-5-3-4-6-14(13)12-21/h3-6,15-17H,2,7-12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).