N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

C18H27N3O2 — CID 163311656

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
SMILESCN(CC(=O)N(C)C1C[C@H]2CC(O)C[C@H]2C1)Cc1ccncc1
InChIInChI=1S/C18H27N3O2/c1-20(11-13-3-5-19-6-4-13)12-18(23)21(2)16-7-14-9-17(22)10-15(14)8-16/h3-6,14-17,22H,7-12H2,1-2H3/t14-,15+,16?,17?
InChIKeyOAXAPUYFUPTYIW-RYTJFDOTSA-N
MW317.43 g/mol
LogP1.52
Rot. Bonds5

About N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide (PubChem CID 163311656) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
PubChem CID163311656
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
SMILESCN(CC(=O)N(C)C1C[C@H]2CC(O)C[C@H]2C1)Cc1ccncc1
InChIInChI=1S/C18H27N3O2/c1-20(11-13-3-5-19-6-4-13)12-18(23)21(2)16-7-14-9-17(22)10-15(14)8-16/h3-6,14-17,22H,7-12H2,1-2H3/t14-,15+,16?,17?
InChIKeyOAXAPUYFUPTYIW-RYTJFDOTSA-N
XLogP1.52
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide (CID 163311656) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide is CN(CC(=O)N(C)C1C[C@H]2CC(O)C[C@H]2C1)Cc1ccncc1.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide?
The InChIKey is OAXAPUYFUPTYIW-RYTJFDOTSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-20(11-13-3-5-19-6-4-13)12-18(23)21(2)16-7-14-9-17(22)10-15(14)8-16/h3-6,14-17,22H,7-12H2,1-2H3/t14-,15+,16?,17?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide has a molecular weight of 317.43 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide is sourced from PubChem (CID 163311656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).