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

C15H21N3O2 — CID 81256985

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone
SMILESNc1ccncc1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H21N3O2/c16-13-4-7-17-9-12(13)14(19)18-8-6-15(20)5-2-1-3-11(15)10-18/h4,7,9,11,20H,1-3,5-6,8,10H2,(H2,16,17)
InChIKeyUKKBVLLWENCNSU-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.43
Rot. Bonds1

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

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone (PubChem CID 81256985) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone
PubChem CID81256985
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone
SMILESNc1ccncc1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H21N3O2/c16-13-4-7-17-9-12(13)14(19)18-8-6-15(20)5-2-1-3-11(15)10-18/h4,7,9,11,20H,1-3,5-6,8,10H2,(H2,16,17)
InChIKeyUKKBVLLWENCNSU-UHFFFAOYSA-N
XLogP1.43
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-3-pyridinyl)methanone
CID 81232865
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methylamino)-4-pyridinyl]methanone
CID 105070810
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-3-pyridinyl)methanone
CID 81103131
(4-amino-3-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81255698
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-amino-3-fluorophenyl)methanone
CID 81108766
(4-amino-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 81236621
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone
CID 81097012
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone
CID 81099676
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-sulfanylphenyl)methanone
CID 107032962
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-bromo-4-fluorophenyl)methanone
CID 81096047
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-bromo-5-fluorophenyl)methanone
CID 81095979

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone (CID 81256985) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone is Nc1ccncc1C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone?
The InChIKey is UKKBVLLWENCNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-13-4-7-17-9-12(13)14(19)18-8-6-15(20)5-2-1-3-11(15)10-18/h4,7,9,11,20H,1-3,5-6,8,10H2,(H2,16,17).
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone has a molecular weight of 275.35 g/mol, XLogP of 1.43, 1 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)-(4-amino-3-pyridinyl)methanone is sourced from PubChem (CID 81256985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).