5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one

C14H25NO — CID 143073916

IUPAC5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one
SMILESCC(=O)CCCN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C14H25NO/c1-12(16)5-4-9-15-10-8-13-6-2-3-7-14(13)11-15/h13-14H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyYWAFNEDCTLCSJX-UONOGXRCSA-N
MW223.36 g/mol
LogP2.87
Rot. Bonds4

About 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one

5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one (PubChem CID 143073916) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one.

Molecular Properties

Compound Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one
PubChem CID143073916
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one
SMILESCC(=O)CCCN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C14H25NO/c1-12(16)5-4-9-15-10-8-13-6-2-3-7-14(13)11-15/h13-14H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyYWAFNEDCTLCSJX-UONOGXRCSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one with MolForge

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Related Compounds

5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one
CID 143073847
5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide
CID 143073846
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801203
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-2-one
CID 115560576
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189
5-[3-(hydroxymethyl)pyrrolidin-1-yl]pentan-2-one
CID 112626363
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-3-one
CID 106801549
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-amino-2-methylpentan-2-ol
CID 64818657
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-2-one
CID 79943262
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;dimethoxysilane
CID 173320072

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one?
The IUPAC name of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one (CID 143073916) is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one.
What is the SMILES notation for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one?
The canonical SMILES for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one is CC(=O)CCCN1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one?
The InChIKey is YWAFNEDCTLCSJX-UONOGXRCSA-N. The full InChI is InChI=1S/C14H25NO/c1-12(16)5-4-9-15-10-8-13-6-2-3-7-14(13)11-15/h13-14H,2-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one?
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one has a molecular weight of 223.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one is sourced from PubChem (CID 143073916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).