N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H24N6O2 — CID 120956268

IUPACN-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCN1CCNCC1c1noc(CNC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C18H24N6O2/c1-23-9-7-19-10-15(23)17-21-16(26-22-17)11-20-18(25)24-8-6-13-4-2-3-5-14(13)12-24/h2-5,15,19H,6-12H2,1H3,(H,20,25)
InChIKeyWANDWANORDSNLU-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.91
Rot. Bonds3

About N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 120956268) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID120956268
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC NameN-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCN1CCNCC1c1noc(CNC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C18H24N6O2/c1-23-9-7-19-10-15(23)17-21-16(26-22-17)11-20-18(25)24-8-6-13-4-2-3-5-14(13)12-24/h2-5,15,19H,6-12H2,1H3,(H,20,25)
InChIKeyWANDWANORDSNLU-UHFFFAOYSA-N
XLogP0.91
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide;hydrochloride
CID 120956861
4-methoxy-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 120956782
N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 120957836
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120960893
5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956253
N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 120960375
1-benzyl-1-methyl-3-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 120958533
4-fluoro-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120956345
2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride
CID 120957011
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120959515
N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 120731432
4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120959598

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 120956268) is N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CN1CCNCC1c1noc(CNC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is WANDWANORDSNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-23-9-7-19-10-15(23)17-21-16(26-22-17)11-20-18(25)24-8-6-13-4-2-3-5-14(13)12-24/h2-5,15,19H,6-12H2,1H3,(H,20,25).
What are the key properties of N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 120956268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).