2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone

C22H21N5O2 — CID 160522748

IUPAC2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
SMILESCOC1CC(CC(=O)c2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIInChI=1S/C22H21N5O2/c1-29-16-9-13(10-16)11-19(28)20-17-5-4-15(12-14(17)6-8-24-20)25-22-21-18(26-27-22)3-2-7-23-21/h2-8,12-13,16H,9-11H2,1H3,(H2,25,26,27)
InChIKeyQUMLLKWKPXCHSX-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.25
Rot. Bonds6

About 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone

2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone (PubChem CID 160522748) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
PubChem CID160522748
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
SMILESCOC1CC(CC(=O)c2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIInChI=1S/C22H21N5O2/c1-29-16-9-13(10-16)11-19(28)20-17-5-4-15(12-14(17)6-8-24-20)25-22-21-18(26-27-22)3-2-7-23-21/h2-8,12-13,16H,9-11H2,1H3,(H2,25,26,27)
InChIKeyQUMLLKWKPXCHSX-UHFFFAOYSA-N
XLogP4.25
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone (CID 160522748) is 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone is COC1CC(CC(=O)c2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.
What is the InChIKey of 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?
The InChIKey is QUMLLKWKPXCHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-29-16-9-13(10-16)11-19(28)20-17-5-4-15(12-14(17)6-8-24-20)25-22-21-18(26-27-22)3-2-7-23-21/h2-8,12-13,16H,9-11H2,1H3,(H2,25,26,27).
What are the key properties of 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?
2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone has a molecular weight of 387.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone is sourced from PubChem (CID 160522748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).