(3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

C12H21NO — CID 129322188

IUPAC(3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCN(C)C[C@@H]1CC[C@@H]2CCC[C@H]2C1=O
InChIInChI=1S/C12H21NO/c1-13(2)8-10-7-6-9-4-3-5-11(9)12(10)14/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyYRWKWFMEGOHEPT-GARJFASQSA-N
MW195.31 g/mol
LogP1.94
Rot. Bonds2

About (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

(3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (PubChem CID 129322188) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
PubChem CID129322188
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCN(C)C[C@@H]1CC[C@@H]2CCC[C@H]2C1=O
InChIInChI=1S/C12H21NO/c1-13(2)8-10-7-6-9-4-3-5-11(9)12(10)14/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyYRWKWFMEGOHEPT-GARJFASQSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The IUPAC name of (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (CID 129322188) is (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.
What is the SMILES notation for (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The canonical SMILES for (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is CN(C)C[C@@H]1CC[C@@H]2CCC[C@H]2C1=O.
What is the InChIKey of (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The InChIKey is YRWKWFMEGOHEPT-GARJFASQSA-N. The full InChI is InChI=1S/C12H21NO/c1-13(2)8-10-7-6-9-4-3-5-11(9)12(10)14/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
(3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one has a molecular weight of 195.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-[(dimethylamino)methyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is sourced from PubChem (CID 129322188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).