N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide

C17H24N2O4 — CID 90005144

IUPACN-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide
SMILESCC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H]2COC(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C17H24N2O4/c1-11(20)18-14-9-19(8-13-6-4-3-5-7-13)15-10-22-12(2)23-17(15)16(14)21/h3-7,12,14-17,21H,8-10H2,1-2H3,(H,18,20)/t12?,14-,15+,16+,17+/m0/s1
InChIKeyOQKLURKLFSQGDL-JWPDJGIDSA-N
MW320.39 g/mol
LogP0.50
Rot. Bonds3

About N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide

N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide (PubChem CID 90005144) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide
PubChem CID90005144
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC NameN-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide
SMILESCC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H]2COC(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C17H24N2O4/c1-11(20)18-14-9-19(8-13-6-4-3-5-7-13)15-10-22-12(2)23-17(15)16(14)21/h3-7,12,14-17,21H,8-10H2,1-2H3,(H,18,20)/t12?,14-,15+,16+,17+/m0/s1
InChIKeyOQKLURKLFSQGDL-JWPDJGIDSA-N
XLogP0.50
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide?
The IUPAC name of N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide (CID 90005144) is N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide.
What is the SMILES notation for N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide?
The canonical SMILES for N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide is CC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H]2COC(C)O[C@H]2[C@@H]1O.
What is the InChIKey of N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide?
The InChIKey is OQKLURKLFSQGDL-JWPDJGIDSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(20)18-14-9-19(8-13-6-4-3-5-7-13)15-10-22-12(2)23-17(15)16(14)21/h3-7,12,14-17,21H,8-10H2,1-2H3,(H,18,20)/t12?,14-,15+,16+,17+/m0/s1.
What are the key properties of N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide?
N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide has a molecular weight of 320.39 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide is sourced from PubChem (CID 90005144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).