3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C25H24ClN7O4 — CID 170306946

IUPAC3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILES[2H]C([2H])([2H])n1c(=O)c2cc(C)cc(CCNc3ccc(Cl)nc3-c3noc(=O)[nH]3)c2c2cnn([C@H]3CCOC3)c21
InChIInChI=1S/C25H24ClN7O4/c1-13-9-14(5-7-27-18-3-4-19(26)29-21(18)22-30-25(35)37-31-22)20-16(10-13)24(34)32(2)23-17(20)11-28-33(23)15-6-8-36-12-15/h3-4,9-11,15,27H,5-8,12H2,1-2H3,(H,30,31,35)/t15-/m0/s1/i2D3
InChIKeyUQNZDNJCZKKGEJ-SWRQINAJSA-N
MW524.98 g/mol
LogP3.20
Rot. Bonds7

About 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 170306946) has the molecular formula C25H24ClN7O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID170306946
Molecular FormulaC25H24ClN7O4
Molecular Weight524.98 g/mol
Exact Mass524.18
IUPAC Name3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILES[2H]C([2H])([2H])n1c(=O)c2cc(C)cc(CCNc3ccc(Cl)nc3-c3noc(=O)[nH]3)c2c2cnn([C@H]3CCOC3)c21
InChIInChI=1S/C25H24ClN7O4/c1-13-9-14(5-7-27-18-3-4-19(26)29-21(18)22-30-25(35)37-31-22)20-16(10-13)24(34)32(2)23-17(20)11-28-33(23)15-6-8-36-12-15/h3-4,9-11,15,27H,5-8,12H2,1-2H3,(H,30,31,35)/t15-/m0/s1/i2D3
InChIKeyUQNZDNJCZKKGEJ-SWRQINAJSA-N
XLogP3.20
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 170306946) is 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is [2H]C([2H])([2H])n1c(=O)c2cc(C)cc(CCNc3ccc(Cl)nc3-c3noc(=O)[nH]3)c2c2cnn([C@H]3CCOC3)c21.
What is the InChIKey of 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is UQNZDNJCZKKGEJ-SWRQINAJSA-N. The full InChI is InChI=1S/C25H24ClN7O4/c1-13-9-14(5-7-27-18-3-4-19(26)29-21(18)22-30-25(35)37-31-22)20-16(10-13)24(34)32(2)23-17(20)11-28-33(23)15-6-8-36-12-15/h3-4,9-11,15,27H,5-8,12H2,1-2H3,(H,30,31,35)/t15-/m0/s1/i2D3.
What are the key properties of 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 524.98 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-[2-[7-methyl-5-oxo-3-[(3S)-oxolan-3-yl]-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 170306946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).