(7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

C20H28N4O — CID 124856419

IUPAC(7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCCCc1noc(-c2cccc(CN[C@@H]3CCN4CCC[C@H]4C3)c2)n1
InChIInChI=1S/C20H28N4O/c1-2-5-19-22-20(25-23-19)16-7-3-6-15(12-16)14-21-17-9-11-24-10-4-8-18(24)13-17/h3,6-7,12,17-18,21H,2,4-5,8-11,13-14H2,1H3/t17-,18+/m1/s1
InChIKeyKKSBHKYPLBQZGG-MSOLQXFVSA-N
MW340.47 g/mol
LogP3.41
Rot. Bonds6

About (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

(7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (PubChem CID 124856419) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.

Molecular Properties

Compound Name(7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
PubChem CID124856419
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCCCc1noc(-c2cccc(CN[C@@H]3CCN4CCC[C@H]4C3)c2)n1
InChIInChI=1S/C20H28N4O/c1-2-5-19-22-20(25-23-19)16-7-3-6-15(12-16)14-21-17-9-11-24-10-4-8-18(24)13-17/h3,6-7,12,17-18,21H,2,4-5,8-11,13-14H2,1H3/t17-,18+/m1/s1
InChIKeyKKSBHKYPLBQZGG-MSOLQXFVSA-N
XLogP3.41
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine with MolForge

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 83235904
3-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]benzamide
CID 78921069
N-(pyridin-3-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728477
tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729535
N-[[3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanamine
CID 141194678
3-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 72937186
(1S)-1-(furan-2-yl)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
CID 97231350
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112731894
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 109384667
(7R,8aS)-N-[[2-[ethyl(methyl)amino]phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 124855746
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperazine-1-carboximidamide
CID 111185010
2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111179144

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The IUPAC name of (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (CID 124856419) is (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.
What is the SMILES notation for (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The canonical SMILES for (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is CCCc1noc(-c2cccc(CN[C@@H]3CCN4CCC[C@H]4C3)c2)n1.
What is the InChIKey of (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The InChIKey is KKSBHKYPLBQZGG-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N4O/c1-2-5-19-22-20(25-23-19)16-7-3-6-15(12-16)14-21-17-9-11-24-10-4-8-18(24)13-17/h3,6-7,12,17-18,21H,2,4-5,8-11,13-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
(7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine has a molecular weight of 340.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is sourced from PubChem (CID 124856419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).