1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one

C20H35NO — CID 19099577

IUPAC1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one
SMILESCC1NCCC2CCCCC21CCC(=O)CCC1CCCC1
InChIInChI=1S/C20H35NO/c1-16-20(13-5-4-8-18(20)12-15-21-16)14-11-19(22)10-9-17-6-2-3-7-17/h16-18,21H,2-15H2,1H3
InChIKeyLKCSJORHOVCBPL-UHFFFAOYSA-N
MW305.51 g/mol
LogP4.86
Rot. Bonds6

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

1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one (PubChem CID 19099577) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is 1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one.

Molecular Properties

Compound Name1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one
PubChem CID19099577
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one
SMILESCC1NCCC2CCCCC21CCC(=O)CCC1CCCC1
InChIInChI=1S/C20H35NO/c1-16-20(13-5-4-8-18(20)12-15-21-16)14-11-19(22)10-9-17-6-2-3-7-17/h16-18,21H,2-15H2,1H3
InChIKeyLKCSJORHOVCBPL-UHFFFAOYSA-N
XLogP4.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one?
The IUPAC name of 1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one (CID 19099577) is 1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one.
What is the SMILES notation for 1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one?
The canonical SMILES for 1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one is CC1NCCC2CCCCC21CCC(=O)CCC1CCCC1.
What is the InChIKey of 1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one?
The InChIKey is LKCSJORHOVCBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO/c1-16-20(13-5-4-8-18(20)12-15-21-16)14-11-19(22)10-9-17-6-2-3-7-17/h16-18,21H,2-15H2,1H3.
What are the key properties of 1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one?
1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one has a molecular weight of 305.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-(1-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-8a-yl)pentan-3-one is sourced from PubChem (CID 19099577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).