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

C14H25NO — CID 11368080

IUPAC(4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCCCCC[C@H]1CCC[C@@H]2NC(=O)CC[C@H]12
InChIInChI=1S/C14H25NO/c1-2-3-4-6-11-7-5-8-13-12(11)9-10-14(16)15-13/h11-13H,2-10H2,1H3,(H,15,16)/t11-,12+,13-/m0/s1
InChIKeyJUFAYHRRHLHERX-XQQFMLRXSA-N
MW223.36 g/mol
LogP3.26
Rot. Bonds4

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

(4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 11368080) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID11368080
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCCCCC[C@H]1CCC[C@@H]2NC(=O)CC[C@H]12
InChIInChI=1S/C14H25NO/c1-2-3-4-6-11-7-5-8-13-12(11)9-10-14(16)15-13/h11-13H,2-10H2,1H3,(H,15,16)/t11-,12+,13-/m0/s1
InChIKeyJUFAYHRRHLHERX-XQQFMLRXSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Related Compounds

2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 85289021
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
1-pentyl-2-propylcyclopentane
CID 549948
1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54214621
1-nonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139911728
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
trans-(1S,2R)-2-octylcyclopentan-1-amine
CID 97292499
7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 53438681
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
3-pentylcyclohexane-1,2-dicarbaldehyde
CID 91238755

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 11368080) is (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is CCCCC[C@H]1CCC[C@@H]2NC(=O)CC[C@H]12.
What is the InChIKey of (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is JUFAYHRRHLHERX-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H25NO/c1-2-3-4-6-11-7-5-8-13-12(11)9-10-14(16)15-13/h11-13H,2-10H2,1H3,(H,15,16)/t11-,12+,13-/m0/s1.
What are the key properties of (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
(4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 223.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 11368080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).