1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one

C26H31N5O3 — CID 112808529

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2noc(CN3CCN(C(C)C(=O)N4CCc5ccccc5C4)CC3)n2)cc1
InChIInChI=1S/C26H31N5O3/c1-19(26(32)31-12-11-20-5-3-4-6-22(20)17-31)30-15-13-29(14-16-30)18-24-27-25(28-34-24)21-7-9-23(33-2)10-8-21/h3-10,19H,11-18H2,1-2H3
InChIKeyMYDRPKYXTLGLIV-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.84
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 112808529) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID112808529
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2noc(CN3CCN(C(C)C(=O)N4CCc5ccccc5C4)CC3)n2)cc1
InChIInChI=1S/C26H31N5O3/c1-19(26(32)31-12-11-20-5-3-4-6-22(20)17-31)30-15-13-29(14-16-30)18-24-27-25(28-34-24)21-7-9-23(33-2)10-8-21/h3-10,19H,11-18H2,1-2H3
InChIKeyMYDRPKYXTLGLIV-UHFFFAOYSA-N
XLogP2.84
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoyl]piperidine-3-carboxamide
CID 55540710
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 30664934
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxypropan-1-one
CID 55652028
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 119839906
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119839905
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38143818
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
N-[(3-fluorophenyl)methyl]-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-methylpropanamide
CID 42935596
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851572

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one (CID 112808529) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one is COc1ccc(-c2noc(CN3CCN(C(C)C(=O)N4CCc5ccccc5C4)CC3)n2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is MYDRPKYXTLGLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-19(26(32)31-12-11-20-5-3-4-6-22(20)17-31)30-15-13-29(14-16-30)18-24-27-25(28-34-24)21-7-9-23(33-2)10-8-21/h3-10,19H,11-18H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 461.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 112808529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).