N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C23H26N4O3 — CID 112842803

IUPACN-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOCc1ccccc1CNC(=O)CN1Cc2ccccc2CC1c1nnc(C)o1
InChIInChI=1S/C23H26N4O3/c1-16-25-26-23(30-16)21-11-17-7-3-5-9-19(17)13-27(21)14-22(28)24-12-18-8-4-6-10-20(18)15-29-2/h3-10,21H,11-15H2,1-2H3,(H,24,28)
InChIKeyVSMRLJNCMYLIBD-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.94
Rot. Bonds7

About N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 112842803) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID112842803
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOCc1ccccc1CNC(=O)CN1Cc2ccccc2CC1c1nnc(C)o1
InChIInChI=1S/C23H26N4O3/c1-16-25-26-23(30-16)21-11-17-7-3-5-9-19(17)13-27(21)14-22(28)24-12-18-8-4-6-10-20(18)15-29-2/h3-10,21H,11-15H2,1-2H3,(H,24,28)
InChIKeyVSMRLJNCMYLIBD-UHFFFAOYSA-N
XLogP2.94
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785
2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 129403045
2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 126787316
(2R)-1-[2-[[2-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 95625732
methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758482
N-[[2-(methoxymethyl)phenyl]methyl]-2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 124506022
2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole
CID 51085966
2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
CID 51085957
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
(3S)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934491
2-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60737939
2-[[(3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidin-4-amine
CID 124575977

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 112842803) is N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COCc1ccccc1CNC(=O)CN1Cc2ccccc2CC1c1nnc(C)o1.
What is the InChIKey of N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is VSMRLJNCMYLIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-25-26-23(30-16)21-11-17-7-3-5-9-19(17)13-27(21)14-22(28)24-12-18-8-4-6-10-20(18)15-29-2/h3-10,21H,11-15H2,1-2H3,(H,24,28).
What are the key properties of N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 112842803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).