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

C38H35Cl2IN8O4 — CID 160844800

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

3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate (PubChem CID 160844800) has the molecular formula C38H35Cl2IN8O4 and a molecular weight of 865.56 g/mol. Its IUPAC name is 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate
• PubChem CID: 160844800
• Molecular Formula: C38H35Cl2IN8O4
• Molecular Weight: 865.56 g/mol
• Exact Mass: 864.12
• IUPAC Name: 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate
• SMILES: C.C.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(OC)cc12.COc1cc2c(I)nn(Cc3ccc4ncc(Cl)cc4c3)c2cn1
• InChI: InChI=1S/C19H15ClN4O3.C17H12ClIN4O.2CH4/c1-26-17-7-14-16(9-22-17)24(23-18(14)19(25)27-2)10-11-3-4-15-12(5-11)6-13(20)8-21-15;1-24-16-6-13-15(8-21-16)23(22-17(13)19)9-10-2-3-14-11(4-10)5-12(18)7-20-14;;/h3-9H,10H2,1-2H3;2-8H,9H2,1H3;2*1H4
• InChIKey: SIMRAFQCTAANHM-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 131.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.56
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate?

The IUPAC name of 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate (CID 160844800) is 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate.

What is the SMILES notation for 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate?

The canonical SMILES for 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate is C.C.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(OC)cc12.COc1cc2c(I)nn(Cc3ccc4ncc(Cl)cc4c3)c2cn1.

What is the InChIKey of 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate?

The InChIKey is SIMRAFQCTAANHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3.C17H12ClIN4O.2CH4/c1-26-17-7-14-16(9-22-17)24(23-18(14)19(25)27-2)10-11-3-4-15-12(5-11)6-13(20)8-21-15;1-24-16-6-13-15(8-21-16)23(22-17(13)19)9-10-2-3-14-11(4-10)5-12(18)7-20-14;;/h3-9H,10H2,1-2H3;2-8H,9H2,1H3;2*1H4.

What are the key properties of 3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate?

3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate has a molecular weight of 865.56 g/mol, XLogP of 9.04, 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[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 160844800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).