N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C15H20ClN3O — CID 47433118

IUPACN-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CCC2CCCCC2C1
InChIInChI=1S/C15H20ClN3O/c16-14-6-5-13(9-17-14)18-15(20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H,18,20)
InChIKeyVIDNOROALTXWOW-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.78
Rot. Bonds1

About N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 47433118) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID47433118
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CCC2CCCCC2C1
InChIInChI=1S/C15H20ClN3O/c16-14-6-5-13(9-17-14)18-15(20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H,18,20)
InChIKeyVIDNOROALTXWOW-UHFFFAOYSA-N
XLogP3.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-(6-chloro-3-pyridinyl)-3-cyclopropylpyrrolidine-1-carboxamide
CID 146084912
(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 118789483
N-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 146075621
N-(6-chloro-3-pyridinyl)-5-methyl-2-azaspiro[5.5]undecane-2-carboxamide
CID 146076546
N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 10214947
N-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 146089895
(4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 40874748
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone
CID 60859360
(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide
CID 50965232
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608
(4aR,8aS)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944607
N-(6-chloro-3-pyridinyl)-2-cyclopentylacetamide
CID 54788342

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 47433118) is N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(Cl)nc1)N1CCC2CCCCC2C1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VIDNOROALTXWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-14-6-5-13(9-17-14)18-15(20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H,18,20).
What are the key properties of N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 293.80 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 47433118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).