1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

C17H27N3O2 — CID 56756599

IUPAC1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C17H27N3O2/c1-2-15-18-9-12-19(15)10-6-16(21)20-11-8-17(22)7-4-3-5-14(17)13-20/h9,12,14,22H,2-8,10-11,13H2,1H3/t14-,17-/m0/s1
InChIKeyRHVSRIGLHSXHTQ-YOEHRIQHSA-N
MW305.42 g/mol
LogP1.99
Rot. Bonds4

About 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one (PubChem CID 56756599) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
PubChem CID56756599
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C17H27N3O2/c1-2-15-18-9-12-19(15)10-6-16(21)20-11-8-17(22)7-4-3-5-14(17)13-20/h9,12,14,22H,2-8,10-11,13H2,1H3/t14-,17-/m0/s1
InChIKeyRHVSRIGLHSXHTQ-YOEHRIQHSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one (CID 56756599) is 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one is CCc1nccn1CCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The InChIKey is RHVSRIGLHSXHTQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-2-15-18-9-12-19(15)10-6-16(21)20-11-8-17(22)7-4-3-5-14(17)13-20/h9,12,14,22H,2-8,10-11,13H2,1H3/t14-,17-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one has a molecular weight of 305.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 56756599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).