1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone

C50H46N10O5 — CID 160737992

About 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone

1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone (PubChem CID 160737992) has the molecular formula C50H46N10O5 and a molecular weight of 866.98 g/mol. Its IUPAC name is 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
• PubChem CID: 160737992
• Molecular Formula: C50H46N10O5
• Molecular Weight: 866.98 g/mol
• Exact Mass: 866.37
• IUPAC Name: 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
• SMILES: COc1ccc(Cn2nc(Nc3ccc4c(C(=O)CC5CCOC5)nccc4c3)c3ncccc32)cc1.O=C(CC1CCOC1)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
• InChI: InChI=1S/C29H27N5O3.C21H19N5O2/c1-36-23-7-4-19(5-8-23)17-34-25-3-2-12-30-28(25)29(33-34)32-22-6-9-24-21(16-22)10-13-31-27(24)26(35)15-20-11-14-37-18-20;27-18(10-13-6-9-28-12-13)19-16-4-3-15(11-14(16)5-8-23-19)24-21-20-17(25-26-21)2-1-7-22-20/h2-10,12-13,16,20H,11,14-15,17-18H2,1H3,(H,32,33);1-5,7-8,11,13H,6,9-10,12H2,(H2,24,25,26)
• InChIKey: RVEXLQIMNHMCME-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 183.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.98
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?

The IUPAC name of 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone (CID 160737992) is 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone.

What is the SMILES notation for 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?

The canonical SMILES for 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone is COc1ccc(Cn2nc(Nc3ccc4c(C(=O)CC5CCOC5)nccc4c3)c3ncccc32)cc1.O=C(CC1CCOC1)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12.

What is the InChIKey of 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?

The InChIKey is RVEXLQIMNHMCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3.C21H19N5O2/c1-36-23-7-4-19(5-8-23)17-34-25-3-2-12-30-28(25)29(33-34)32-22-6-9-24-21(16-22)10-13-31-27(24)26(35)15-20-11-14-37-18-20;27-18(10-13-6-9-28-12-13)19-16-4-3-15(11-14(16)5-8-23-19)24-21-20-17(25-26-21)2-1-7-22-20/h2-10,12-13,16,20H,11,14-15,17-18H2,1H3,(H,32,33);1-5,7-8,11,13H,6,9-10,12H2,(H2,24,25,26).

What are the key properties of 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?

1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone has a molecular weight of 866.98 g/mol, XLogP of 9.25, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone;2-(oxolan-3-yl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone is sourced from PubChem (CID 160737992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).