1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one

C19H30N2O2 — CID 110208111

IUPAC1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
SMILESCc1ccc(C)n1CCCC(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C19H30N2O2/c1-15-8-9-16(2)21(15)12-5-7-18(22)20-13-11-19(23)10-4-3-6-17(19)14-20/h8-9,17,23H,3-7,10-14H2,1-2H3
InChIKeyANZXATWLQGTWBJ-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.04
Rot. Bonds4

About 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one (PubChem CID 110208111) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
PubChem CID110208111
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
SMILESCc1ccc(C)n1CCCC(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C19H30N2O2/c1-15-8-9-16(2)21(15)12-5-7-18(22)20-13-11-19(23)10-4-3-6-17(19)14-20/h8-9,17,23H,3-7,10-14H2,1-2H3
InChIKeyANZXATWLQGTWBJ-UHFFFAOYSA-N
XLogP3.04
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one?
The IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one (CID 110208111) is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one.
What is the SMILES notation for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one?
The canonical SMILES for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one is Cc1ccc(C)n1CCCC(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one?
The InChIKey is ANZXATWLQGTWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-15-8-9-16(2)21(15)12-5-7-18(22)20-13-11-19(23)10-4-3-6-17(19)14-20/h8-9,17,23H,3-7,10-14H2,1-2H3.
What are the key properties of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one?
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one is sourced from PubChem (CID 110208111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).