(4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C17H28N4O3 — CID 99696233

IUPAC(4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCC(C)(C)c1nc(CNC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)no1
InChIInChI=1S/C17H28N4O3/c1-16(2,3)14-19-13(20-24-14)10-18-15(22)21-9-8-17(23)7-5-4-6-12(17)11-21/h12,23H,4-11H2,1-3H3,(H,18,22)/t12-,17+/m0/s1
InChIKeyHCQAYZRCVQLZMT-YVEFUNNKSA-N
MW336.44 g/mol
LogP2.20
Rot. Bonds2

About (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 99696233) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID99696233
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCC(C)(C)c1nc(CNC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)no1
InChIInChI=1S/C17H28N4O3/c1-16(2,3)14-19-13(20-24-14)10-18-15(22)21-9-8-17(23)7-5-4-6-12(17)11-21/h12,23H,4-11H2,1-3H3,(H,18,22)/t12-,17+/m0/s1
InChIKeyHCQAYZRCVQLZMT-YVEFUNNKSA-N
XLogP2.20
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 99696233) is (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is CC(C)(C)c1nc(CNC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)no1.
What is the InChIKey of (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is HCQAYZRCVQLZMT-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-16(2,3)14-19-13(20-24-14)10-18-15(22)21-9-8-17(23)7-5-4-6-12(17)11-21/h12,23H,4-11H2,1-3H3,(H,18,22)/t12-,17+/m0/s1.
What are the key properties of (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 99696233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).