3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate

C36H27Cl2IN8O4 — CID 157366143

IUPAC3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccc(OC)nc12.COc1ccc2c(n1)c(I)nn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C19H15ClN4O3.C17H12ClIN4O/c1-26-16-6-5-15-17(22-16)18(19(25)27-2)23-24(15)10-11-3-4-14-12(7-11)8-13(20)9-21-14;1-24-15-5-4-14-16(21-15)17(19)22-23(14)9-10-2-3-13-11(6-10)7-12(18)8-20-13/h3-9H,10H2,1-2H3;2-8H,9H2,1H3
InChIKeyBJEXHKIFQKIWMI-UHFFFAOYSA-N
MW833.47 g/mol
LogP7.77
Rot. Bonds7

About 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate

3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 157366143) has the molecular formula C36H27Cl2IN8O4 and a molecular weight of 833.47 g/mol. Its IUPAC name is 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate
PubChem CID157366143
Molecular FormulaC36H27Cl2IN8O4
Molecular Weight833.47 g/mol
Exact Mass832.06
IUPAC Name3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccc(OC)nc12.COc1ccc2c(n1)c(I)nn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C19H15ClN4O3.C17H12ClIN4O/c1-26-16-6-5-15-17(22-16)18(19(25)27-2)23-24(15)10-11-3-4-14-12(7-11)8-13(20)9-21-14;1-24-15-5-4-14-16(21-15)17(19)22-23(14)9-10-2-3-13-11(6-10)7-12(18)8-20-13/h3-9H,10H2,1-2H3;2-8H,9H2,1H3
InChIKeyBJEXHKIFQKIWMI-UHFFFAOYSA-N
XLogP7.77
TPSA131.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.47
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate?
The IUPAC name of 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate (CID 157366143) is 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccc(OC)nc12.COc1ccc2c(n1)c(I)nn2Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate?
The InChIKey is BJEXHKIFQKIWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3.C17H12ClIN4O/c1-26-16-6-5-15-17(22-16)18(19(25)27-2)23-24(15)10-11-3-4-14-12(7-11)8-13(20)9-21-14;1-24-15-5-4-14-16(21-15)17(19)22-23(14)9-10-2-3-13-11(6-10)7-12(18)8-20-13/h3-9H,10H2,1-2H3;2-8H,9H2,1H3.
What are the key properties of 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate?
3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 833.47 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(3-iodo-5-methoxypyrazolo[4,3-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 157366143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).