[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone

C18H23N5O2 — CID 120750800

IUPAC[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESNCc1nc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)no1
InChIInChI=1S/C18H23N5O2/c19-10-17-20-16(21-25-17)12-23-11-14-6-2-1-5-13(14)9-15(23)18(24)22-7-3-4-8-22/h1-2,5-6,15H,3-4,7-12,19H2
InChIKeyMMADIWISFWMMAU-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.08
Rot. Bonds4

About [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone

[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 120750800) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID120750800
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESNCc1nc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)no1
InChIInChI=1S/C18H23N5O2/c19-10-17-20-16(21-25-17)12-23-11-14-6-2-1-5-13(14)9-15(23)18(24)22-7-3-4-8-22/h1-2,5-6,15H,3-4,7-12,19H2
InChIKeyMMADIWISFWMMAU-UHFFFAOYSA-N
XLogP1.08
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 120750800) is [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone is NCc1nc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)no1.
What is the InChIKey of [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MMADIWISFWMMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c19-10-17-20-16(21-25-17)12-23-11-14-6-2-1-5-13(14)9-15(23)18(24)22-7-3-4-8-22/h1-2,5-6,15H,3-4,7-12,19H2.
What are the key properties of [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 341.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 120750800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).