3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone

C15H21N3O — CID 55037357

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
SMILESNc1ccc(C(=O)N2CCC3CCCCC3C2)cn1
InChIInChI=1S/C15H21N3O/c16-14-6-5-12(9-17-14)15(19)18-8-7-11-3-1-2-4-13(11)10-18/h5-6,9,11,13H,1-4,7-8,10H2,(H2,16,17)
InChIKeyPHCWGSNEOGYGAC-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.32
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone (PubChem CID 55037357) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
PubChem CID55037357
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
SMILESNc1ccc(C(=O)N2CCC3CCCCC3C2)cn1
InChIInChI=1S/C15H21N3O/c16-14-6-5-12(9-17-14)15(19)18-8-7-11-3-1-2-4-13(11)10-18/h5-6,9,11,13H,1-4,7-8,10H2,(H2,16,17)
InChIKeyPHCWGSNEOGYGAC-UHFFFAOYSA-N
XLogP2.32
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(6-amino-3-pyridinyl)-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 95026394
(6-amino-3-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628622
(6-amino-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62151239
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone
CID 114922388
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone
CID 62236710
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
4-(6-aminopyridine-3-carbonyl)piperazine-1-carboxylic acid
CID 86641079
[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 110124578
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone
CID 166390716
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
CID 135094498
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one
CID 9296296

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone (CID 55037357) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone is Nc1ccc(C(=O)N2CCC3CCCCC3C2)cn1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone?
The InChIKey is PHCWGSNEOGYGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-14-6-5-12(9-17-14)15(19)18-8-7-11-3-1-2-4-13(11)10-18/h5-6,9,11,13H,1-4,7-8,10H2,(H2,16,17).
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone has a molecular weight of 259.35 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone is sourced from PubChem (CID 55037357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).