N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C21H30N4O — CID 46449260

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCCC(CNC(=O)Cc1c(C)nn(C)c1C)N1CCc2ccccc2C1
InChIInChI=1S/C21H30N4O/c1-5-19(25-11-10-17-8-6-7-9-18(17)14-25)13-22-21(26)12-20-15(2)23-24(4)16(20)3/h6-9,19H,5,10-14H2,1-4H3,(H,22,26)
InChIKeyPPBBBXNQYNURKE-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.53
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 46449260) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID46449260
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCCC(CNC(=O)Cc1c(C)nn(C)c1C)N1CCc2ccccc2C1
InChIInChI=1S/C21H30N4O/c1-5-19(25-11-10-17-8-6-7-9-18(17)14-25)13-22-21(26)12-20-15(2)23-24(4)16(20)3/h6-9,19H,5,10-14H2,1-4H3,(H,22,26)
InChIKeyPPBBBXNQYNURKE-UHFFFAOYSA-N
XLogP2.53
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 86929808
2-(2-chloro-6-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610832
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 32767835
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 42957082
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 42957078
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563549
methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55610908
N-[(2S)-2-hydroxy-2-phenylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 93033990

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 46449260) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is CCC(CNC(=O)Cc1c(C)nn(C)c1C)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is PPBBBXNQYNURKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-5-19(25-11-10-17-8-6-7-9-18(17)14-25)13-22-21(26)12-20-15(2)23-24(4)16(20)3/h6-9,19H,5,10-14H2,1-4H3,(H,22,26).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 354.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 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]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 46449260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).