N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C22H24ClN3O2 — CID 50847521

IUPACN-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2C1C(=O)N1CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2/c23-17-7-9-18(10-8-17)24-20(27)15-26-14-11-16-5-1-2-6-19(16)21(26)22(28)25-12-3-4-13-25/h1-2,5-10,21H,3-4,11-15H2,(H,24,27)
InChIKeyKNHAVGACAHZMFX-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.50
Rot. Bonds4

About N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 50847521) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID50847521
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC NameN-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2C1C(=O)N1CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2/c23-17-7-9-18(10-8-17)24-20(27)15-26-14-11-16-5-1-2-6-19(16)21(26)22(28)25-12-3-4-13-25/h1-2,5-10,21H,3-4,11-15H2,(H,24,27)
InChIKeyKNHAVGACAHZMFX-UHFFFAOYSA-N
XLogP3.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2-[(1R)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901294
N-(3-chlorophenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901246
N-(3-chlorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847980
N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 97045286
N-(4-chloro-2-fluorophenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901254
N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901245
N-(3,5-dimethylphenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901244
N-(3-ethylphenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847945
N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 95054640
N-(2,4-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901241
N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656
N-[(2-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847591

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 50847521) is N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is O=C(CN1CCc2ccccc2C1C(=O)N1CCCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is KNHAVGACAHZMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-17-7-9-18(10-8-17)24-20(27)15-26-14-11-16-5-1-2-6-19(16)21(26)22(28)25-12-3-4-13-25/h1-2,5-10,21H,3-4,11-15H2,(H,24,27).
What are the key properties of N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 397.91 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 50847521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).