(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone

C15H26N2O2 — CID 81103248

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone
SMILESCC1CNCC1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H26N2O2/c1-11-8-16-9-13(11)14(18)17-7-6-15(19)5-3-2-4-12(15)10-17/h11-13,16,19H,2-10H2,1H3
InChIKeyXFYVOYBVIZRAEX-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.00
Rot. Bonds1

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone (PubChem CID 81103248) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone
PubChem CID81103248
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone
SMILESCC1CNCC1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H26N2O2/c1-11-8-16-9-13(11)14(18)17-7-6-15(19)5-3-2-4-12(15)10-17/h11-13,16,19H,2-10H2,1H3
InChIKeyXFYVOYBVIZRAEX-UHFFFAOYSA-N
XLogP1.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone (CID 81103248) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone is CC1CNCC1C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone?
The InChIKey is XFYVOYBVIZRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-11-8-16-9-13(11)14(18)17-7-6-15(19)5-3-2-4-12(15)10-17/h11-13,16,19H,2-10H2,1H3.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone has a molecular weight of 266.38 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 81103248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).