4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride

C20H21Cl3N4O2 — CID 74539415

IUPAC4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride
SMILESCCn1ncc2c(Cl)c(Cc3cncc4cc(OC)c(OC)cc34)cnc21.Cl.Cl
InChIInChI=1S/C20H19ClN4O2.2ClH/c1-4-25-20-16(11-24-25)19(21)14(10-23-20)5-12-8-22-9-13-6-17(26-2)18(27-3)7-15(12)13;;/h6-11H,4-5H2,1-3H3;2*1H
InChIKeyHFLKCLUCGTUARE-UHFFFAOYSA-N
MW455.77 g/mol
LogP5.10
Rot. Bonds5

About 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride

4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride (PubChem CID 74539415) has the molecular formula C20H21Cl3N4O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride.

Molecular Properties

Compound Name4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride
PubChem CID74539415
Molecular FormulaC20H21Cl3N4O2
Molecular Weight455.77 g/mol
Exact Mass454.07
IUPAC Name4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride
SMILESCCn1ncc2c(Cl)c(Cc3cncc4cc(OC)c(OC)cc34)cnc21.Cl.Cl
InChIInChI=1S/C20H19ClN4O2.2ClH/c1-4-25-20-16(11-24-25)19(21)14(10-23-20)5-12-8-22-9-13-6-17(26-2)18(27-3)7-15(12)13;;/h6-11H,4-5H2,1-3H3;2*1H
InChIKeyHFLKCLUCGTUARE-UHFFFAOYSA-N
XLogP5.10
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride?
The IUPAC name of 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride (CID 74539415) is 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride.
What is the SMILES notation for 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride?
The canonical SMILES for 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride is CCn1ncc2c(Cl)c(Cc3cncc4cc(OC)c(OC)cc34)cnc21.Cl.Cl.
What is the InChIKey of 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride?
The InChIKey is HFLKCLUCGTUARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2.2ClH/c1-4-25-20-16(11-24-25)19(21)14(10-23-20)5-12-8-22-9-13-6-17(26-2)18(27-3)7-15(12)13;;/h6-11H,4-5H2,1-3H3;2*1H.
What are the key properties of 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride?
4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride has a molecular weight of 455.77 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride is sourced from PubChem (CID 74539415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).