N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C26H33N3O2 — CID 50847786

IUPACN-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc(C)c(CNC(=O)CN2CCc3ccccc3C2C(=O)N2CCCCC2)c1
InChIInChI=1S/C26H33N3O2/c1-19-10-11-20(2)22(16-19)17-27-24(30)18-29-15-12-21-8-4-5-9-23(21)25(29)26(31)28-13-6-3-7-14-28/h4-5,8-11,16,25H,3,6-7,12-15,17-18H2,1-2H3,(H,27,30)
InChIKeyOOPSNSFIBRVFBW-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.53
Rot. Bonds5

About N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 50847786) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID50847786
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc(C)c(CNC(=O)CN2CCc3ccccc3C2C(=O)N2CCCCC2)c1
InChIInChI=1S/C26H33N3O2/c1-19-10-11-20(2)22(16-19)17-27-24(30)18-29-15-12-21-8-4-5-9-23(21)25(29)26(31)28-13-6-3-7-14-28/h4-5,8-11,16,25H,3,6-7,12-15,17-18H2,1-2H3,(H,27,30)
InChIKeyOOPSNSFIBRVFBW-UHFFFAOYSA-N
XLogP3.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 50847786) is N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is Cc1ccc(C)c(CNC(=O)CN2CCc3ccccc3C2C(=O)N2CCCCC2)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is OOPSNSFIBRVFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-19-10-11-20(2)22(16-19)17-27-24(30)18-29-15-12-21-8-4-5-9-23(21)25(29)26(31)28-13-6-3-7-14-28/h4-5,8-11,16,25H,3,6-7,12-15,17-18H2,1-2H3,(H,27,30).
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 50847786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).