(4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C10H17NO — CID 1381987

IUPAC(4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCN1CCC(=O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C10H17NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyRITANGGXLSWSNG-RKDXNWHRSA-N
MW167.25 g/mol
LogP1.45
Rot. Bonds

About (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

(4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 1381987) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID1381987
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCN1CCC(=O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C10H17NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyRITANGGXLSWSNG-RKDXNWHRSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 1381987) is (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is CN1CCC(=O)[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is RITANGGXLSWSNG-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 167.25 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 1381987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).