2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine

C31H34N8O4S — CID 163273689

IUPAC2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine
SMILESCOCCN1C[C@H]2C[C@@H]1CN2c1nc2c(O[C@@H]3CCOC3)nc(-n3ncc4c(C)nc(-c5cnccc5OC)cc43)cc2s1
InChIInChI=1S/C31H34N8O4S/c1-18-22-14-33-39(25(22)11-24(34-18)23-13-32-6-4-26(23)41-3)28-12-27-29(30(35-28)43-21-5-8-42-17-21)36-31(44-27)38-16-19-10-20(38)15-37(19)7-9-40-2/h4,6,11-14,19-21H,5,7-10,15-17H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyYCRLYRKDAJDWFF-NJDAHSKKSA-N
MW614.73 g/mol
LogP3.88
Rot. Bonds9

About 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine

2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine (PubChem CID 163273689) has the molecular formula C31H34N8O4S and a molecular weight of 614.73 g/mol. Its IUPAC name is 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine
PubChem CID163273689
Molecular FormulaC31H34N8O4S
Molecular Weight614.73 g/mol
Exact Mass614.24
IUPAC Name2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine
SMILESCOCCN1C[C@H]2C[C@@H]1CN2c1nc2c(O[C@@H]3CCOC3)nc(-n3ncc4c(C)nc(-c5cnccc5OC)cc43)cc2s1
InChIInChI=1S/C31H34N8O4S/c1-18-22-14-33-39(25(22)11-24(34-18)23-13-32-6-4-26(23)41-3)28-12-27-29(30(35-28)43-21-5-8-42-17-21)36-31(44-27)38-16-19-10-20(38)15-37(19)7-9-40-2/h4,6,11-14,19-21H,5,7-10,15-17H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyYCRLYRKDAJDWFF-NJDAHSKKSA-N
XLogP3.88
TPSA112.78 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine?
The IUPAC name of 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine (CID 163273689) is 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine.
What is the SMILES notation for 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine?
The canonical SMILES for 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine is COCCN1C[C@H]2C[C@@H]1CN2c1nc2c(O[C@@H]3CCOC3)nc(-n3ncc4c(C)nc(-c5cnccc5OC)cc43)cc2s1.
What is the InChIKey of 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine?
The InChIKey is YCRLYRKDAJDWFF-NJDAHSKKSA-N. The full InChI is InChI=1S/C31H34N8O4S/c1-18-22-14-33-39(25(22)11-24(34-18)23-13-32-6-4-26(23)41-3)28-12-27-29(30(35-28)43-21-5-8-42-17-21)36-31(44-27)38-16-19-10-20(38)15-37(19)7-9-40-2/h4,6,11-14,19-21H,5,7-10,15-17H2,1-3H3/t19-,20-,21-/m1/s1.
What are the key properties of 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine?
2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine has a molecular weight of 614.73 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridine is sourced from PubChem (CID 163273689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).