[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone

C18H22N4O — CID 95584354

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-n1cccn1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H22N4O/c23-18(21-12-8-14-5-1-2-6-15(14)13-21)16-7-3-9-19-17(16)22-11-4-10-20-22/h3-4,7,9-11,14-15H,1-2,5-6,8,12-13H2/t14-,15-/m1/s1
InChIKeyGHEOONQCCUFECT-HUUCEWRRSA-N
MW310.40 g/mol
LogP2.92
Rot. Bonds2

About [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone (PubChem CID 95584354) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
PubChem CID95584354
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-n1cccn1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H22N4O/c23-18(21-12-8-14-5-1-2-6-15(14)13-21)16-7-3-9-19-17(16)22-11-4-10-20-22/h3-4,7,9-11,14-15H,1-2,5-6,8,12-13H2/t14-,15-/m1/s1
InChIKeyGHEOONQCCUFECT-HUUCEWRRSA-N
XLogP2.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone with MolForge

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 9462299
(2S)-4-(2-pyrazol-1-ylpyridine-3-carbonyl)morpholine-2-carboxylic acid
CID 125153617
1-cyclopropyl-4-(2-pyrazol-1-ylpyridine-3-carbonyl)piperazin-2-one
CID 71863506
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 146042324
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 120655698
N-(cyclopropylmethyl)-N-methyl-2-pyrazol-1-ylpyridine-3-carboxamide
CID 75461699
N-(1-cyclopentylpyrrolidin-3-yl)-2-pyrazol-1-ylpyridine-3-carboxamide
CID 166197651
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone
CID 9489950
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid
CID 79321915
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone
CID 81442594
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone (CID 95584354) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone is O=C(c1cccnc1-n1cccn1)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone?
The InChIKey is GHEOONQCCUFECT-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(21-12-8-14-5-1-2-6-15(14)13-21)16-7-3-9-19-17(16)22-11-4-10-20-22/h3-4,7,9-11,14-15H,1-2,5-6,8,12-13H2/t14-,15-/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone has a molecular weight of 310.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 95584354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).