[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

C22H24N4O3 — CID 92598614

IUPAC[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCOc1ccc2c(c1)C[C@H](C1CCOCC1)N(C(=O)c1cc3ncccn3n1)C2
InChIInChI=1S/C22H24N4O3/c1-28-18-4-3-16-14-25(20(12-17(16)11-18)15-5-9-29-10-6-15)22(27)19-13-21-23-7-2-8-26(21)24-19/h2-4,7-8,11,13,15,20H,5-6,9-10,12,14H2,1H3/t20-/m1/s1
InChIKeySNMAVPUMYQAKGB-HXUWFJFHSA-N
MW392.46 g/mol
LogP2.73
Rot. Bonds3

About [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (PubChem CID 92598614) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
PubChem CID92598614
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCOc1ccc2c(c1)C[C@H](C1CCOCC1)N(C(=O)c1cc3ncccn3n1)C2
InChIInChI=1S/C22H24N4O3/c1-28-18-4-3-16-14-25(20(12-17(16)11-18)15-5-9-29-10-6-15)22(27)19-13-21-23-7-2-8-26(21)24-19/h2-4,7-8,11,13,15,20H,5-6,9-10,12,14H2,1H3/t20-/m1/s1
InChIKeySNMAVPUMYQAKGB-HXUWFJFHSA-N
XLogP2.73
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92597734
(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 110224705
1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone
CID 92598605
1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110224908
(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
CID 92596462
[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 42460613
N-[(1S)-1-(3-methoxyphenyl)ethyl]-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 95200016
[(3S)-3-fluoropyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 139021652
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 56863896
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 45236483
methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162628144
(2-methylphenyl)-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 118679660

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The IUPAC name of [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (CID 92598614) is [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The canonical SMILES for [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is COc1ccc2c(c1)C[C@H](C1CCOCC1)N(C(=O)c1cc3ncccn3n1)C2.
What is the InChIKey of [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The InChIKey is SNMAVPUMYQAKGB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-28-18-4-3-16-14-25(20(12-17(16)11-18)15-5-9-29-10-6-15)22(27)19-13-21-23-7-2-8-26(21)24-19/h2-4,7-8,11,13,15,20H,5-6,9-10,12,14H2,1H3/t20-/m1/s1.
What are the key properties of [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone has a molecular weight of 392.46 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 92598614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).