N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide

C23H26N4O3 — CID 118934917

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESCc1nnc(-c2ccc(C(=O)NCCC(O)CN3CCc4ccccc4C3)cc2)o1
InChIInChI=1S/C23H26N4O3/c1-16-25-26-23(30-16)19-8-6-18(7-9-19)22(29)24-12-10-21(28)15-27-13-11-17-4-2-3-5-20(17)14-27/h2-9,21,28H,10-15H2,1H3,(H,24,29)
InChIKeyHYTJZWQQQAVXOD-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.58
Rot. Bonds7

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide (PubChem CID 118934917) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
PubChem CID118934917
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESCc1nnc(-c2ccc(C(=O)NCCC(O)CN3CCc4ccccc4C3)cc2)o1
InChIInChI=1S/C23H26N4O3/c1-16-25-26-23(30-16)19-8-6-18(7-9-19)22(29)24-12-10-21(28)15-27-13-11-17-4-2-3-5-20(17)14-27/h2-9,21,28H,10-15H2,1H3,(H,24,29)
InChIKeyHYTJZWQQQAVXOD-UHFFFAOYSA-N
XLogP2.58
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide (CID 118934917) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide is Cc1nnc(-c2ccc(C(=O)NCCC(O)CN3CCc4ccccc4C3)cc2)o1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The InChIKey is HYTJZWQQQAVXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-25-26-23(30-16)19-8-6-18(7-9-19)22(29)24-12-10-21(28)15-27-13-11-17-4-2-3-5-20(17)14-27/h2-9,21,28H,10-15H2,1H3,(H,24,29).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide has a molecular weight of 406.49 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide is sourced from PubChem (CID 118934917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).