(4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C10H17NO — CID 10329690

IUPAC(4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESC[C@@H]1CCC[C@H]2NC(=O)CC[C@@H]12
InChIInChI=1S/C10H17NO/c1-7-3-2-4-9-8(7)5-6-10(12)11-9/h7-9H,2-6H2,1H3,(H,11,12)/t7-,8+,9-/m1/s1
InChIKeyMKUNLMNBVAYBDH-HRDYMLBCSA-N
MW167.25 g/mol
LogP1.70
Rot. Bonds

About (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

(4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 10329690) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID10329690
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESC[C@@H]1CCC[C@H]2NC(=O)CC[C@@H]12
InChIInChI=1S/C10H17NO/c1-7-3-2-4-9-8(7)5-6-10(12)11-9/h7-9H,2-6H2,1H3,(H,11,12)/t7-,8+,9-/m1/s1
InChIKeyMKUNLMNBVAYBDH-HRDYMLBCSA-N
XLogP1.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 10329690) is (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is C[C@@H]1CCC[C@H]2NC(=O)CC[C@@H]12.
What is the InChIKey of (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is MKUNLMNBVAYBDH-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H17NO/c1-7-3-2-4-9-8(7)5-6-10(12)11-9/h7-9H,2-6H2,1H3,(H,11,12)/t7-,8+,9-/m1/s1.
What are the key properties of (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
(4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 167.25 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 10329690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).