N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine

C20H23BrN6O — CID 86903704

IUPACN-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
SMILESCN(Cc1nc(Cc2cccc(Br)c2)no1)CC1CCCN1c1cccnn1
InChIInChI=1S/C20H23BrN6O/c1-26(13-17-7-4-10-27(17)19-8-3-9-22-24-19)14-20-23-18(25-28-20)12-15-5-2-6-16(21)11-15/h2-3,5-6,8-9,11,17H,4,7,10,12-14H2,1H3
InChIKeyYSHWTXXPYWPPRM-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.31
Rot. Bonds7

About N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine

N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine (PubChem CID 86903704) has the molecular formula C20H23BrN6O and a molecular weight of 443.35 g/mol. Its IUPAC name is N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
PubChem CID86903704
Molecular FormulaC20H23BrN6O
Molecular Weight443.35 g/mol
Exact Mass442.11
IUPAC NameN-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
SMILESCN(Cc1nc(Cc2cccc(Br)c2)no1)CC1CCCN1c1cccnn1
InChIInChI=1S/C20H23BrN6O/c1-26(13-17-7-4-10-27(17)19-8-3-9-22-24-19)14-20-23-18(25-28-20)12-15-5-2-6-16(21)11-15/h2-3,5-6,8-9,11,17H,4,7,10,12-14H2,1H3
InChIKeyYSHWTXXPYWPPRM-UHFFFAOYSA-N
XLogP3.31
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine (CID 86903704) is N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine is CN(Cc1nc(Cc2cccc(Br)c2)no1)CC1CCCN1c1cccnn1.
What is the InChIKey of N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
The InChIKey is YSHWTXXPYWPPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O/c1-26(13-17-7-4-10-27(17)19-8-3-9-22-24-19)14-20-23-18(25-28-20)12-15-5-2-6-16(21)11-15/h2-3,5-6,8-9,11,17H,4,7,10,12-14H2,1H3.
What are the key properties of N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine has a molecular weight of 443.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 86903704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).