(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone

C16H23N3O2 — CID 105070810

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cnccc1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H23N3O2/c1-17-14-10-18-8-5-13(14)15(20)19-9-7-16(21)6-3-2-4-12(16)11-19/h5,8,10,12,17,21H,2-4,6-7,9,11H2,1H3
InChIKeyBGTOLWZWBMFXHH-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.89
Rot. Bonds2

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone (PubChem CID 105070810) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone
PubChem CID105070810
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cnccc1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H23N3O2/c1-17-14-10-18-8-5-13(14)15(20)19-9-7-16(21)6-3-2-4-12(16)11-19/h5,8,10,12,17,21H,2-4,6-7,9,11H2,1H3
InChIKeyBGTOLWZWBMFXHH-UHFFFAOYSA-N
XLogP1.89
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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)-[3-(methylamino)-4-pyridinyl]methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone (CID 105070810) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone is CNc1cnccc1C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone?
The InChIKey is BGTOLWZWBMFXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-17-14-10-18-8-5-13(14)15(20)19-9-7-16(21)6-3-2-4-12(16)11-19/h5,8,10,12,17,21H,2-4,6-7,9,11H2,1H3.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone has a molecular weight of 289.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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)-[3-(methylamino)-4-pyridinyl]methanone is sourced from PubChem (CID 105070810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).