N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C17H25N3O2 — CID 86793417

IUPACN-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C17H25N3O2/c1-12-9-13(2)18-15(10-12)19-16(21)20-8-7-17(22)6-4-3-5-14(17)11-20/h9-10,14,22H,3-8,11H2,1-2H3,(H,18,19,21)
InChIKeyXDTONZQBWRRHPD-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.86
Rot. Bonds1

About N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 86793417) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID86793417
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C17H25N3O2/c1-12-9-13(2)18-15(10-12)19-16(21)20-8-7-17(22)6-4-3-5-14(17)11-20/h9-10,14,22H,3-8,11H2,1-2H3,(H,18,19,21)
InChIKeyXDTONZQBWRRHPD-UHFFFAOYSA-N
XLogP2.86
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 86793417) is N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is Cc1cc(C)nc(NC(=O)N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is XDTONZQBWRRHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-9-13(2)18-15(10-12)19-16(21)20-8-7-17(22)6-4-3-5-14(17)11-20/h9-10,14,22H,3-8,11H2,1-2H3,(H,18,19,21).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 86793417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).