(10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

C12H22N2O — CID 178108411

IUPAC(10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(C)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C12H22N2O/c1-13(2)10-5-3-7-12(15)14-8-4-6-11(14)9-10/h10-11H,3-9H2,1-2H3/t10?,11-/m1/s1
InChIKeyMCIWFWAZXNWQFT-RRKGBCIJSA-N
MW210.32 g/mol
LogP1.48
Rot. Bonds1

About (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

(10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108411) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108411
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(C)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C12H22N2O/c1-13(2)10-5-3-7-12(15)14-8-4-6-11(14)9-10/h10-11H,3-9H2,1-2H3/t10?,11-/m1/s1
InChIKeyMCIWFWAZXNWQFT-RRKGBCIJSA-N
XLogP1.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108411) is (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is CN(C)C1CCCC(=O)N2CCC[C@@H]2C1.
What is the InChIKey of (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is MCIWFWAZXNWQFT-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H22N2O/c1-13(2)10-5-3-7-12(15)14-8-4-6-11(14)9-10/h10-11H,3-9H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 210.32 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-(dimethylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).