1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C107H126F2N22O8 — CID 163472031

About 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 163472031) has the molecular formula C107H126F2N22O8 and a molecular weight of 1886.33 g/mol. Its IUPAC name is 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 163472031
• Molecular Formula: C107H126F2N22O8
• Molecular Weight: 1886.33 g/mol
• Exact Mass: 1885.01
• IUPAC Name: 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C#N)C5)ncc34)nn2C2CCOCC2)C1.CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(F)(F)C5)ncc34)nn2C2CCOCC2)C1.CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCCCC5)ncc34)nn2C2CCOCC2)C1.CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCN(C)CC5)ncc34)nn2C2CCOCC2)C1
• InChI: InChI=1S/C27H34N6O2.C27H30N6O2.C27H33N5O2.C26H29F2N5O2/c1-19(34)32-9-6-25-24(18-32)27(29-33(25)21-7-14-35-15-8-21)22-5-3-4-20-16-26(28-17-23(20)22)31-12-10-30(2)11-13-31;1-18(34)31-10-6-25-24(17-31)27(30-33(25)21-7-11-35-12-8-21)22-4-2-3-20-13-26(29-15-23(20)22)32-9-5-19(14-28)16-32;1-19(33)31-13-8-25-24(18-31)27(29-32(25)21-9-14-34-15-10-21)22-7-5-6-20-16-26(28-17-23(20)22)30-11-3-2-4-12-30;1-17(34)31-9-5-23-22(15-31)25(30-33(23)19-6-11-35-12-7-19)20-4-2-3-18-13-24(29-14-21(18)20)32-10-8-26(27,28)16-32/h3-5,16-17,21H,6-15,18H2,1-2H3;2-4,13,15,19,21H,5-12,16-17H2,1H3;5-7,16-17,21H,2-4,8-15,18H2,1H3;2-4,13-14,19H,5-12,15-16H2,1H3
• InChIKey: BXHJDJIHDOCYHX-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 280.99 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.33
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 163472031) is 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C#N)C5)ncc34)nn2C2CCOCC2)C1.CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(F)(F)C5)ncc34)nn2C2CCOCC2)C1.CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCCCC5)ncc34)nn2C2CCOCC2)C1.CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCN(C)CC5)ncc34)nn2C2CCOCC2)C1.

What is the InChIKey of 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is BXHJDJIHDOCYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2.C27H30N6O2.C27H33N5O2.C26H29F2N5O2/c1-19(34)32-9-6-25-24(18-32)27(29-33(25)21-7-14-35-15-8-21)22-5-3-4-20-16-26(28-17-23(20)22)31-12-10-30(2)11-13-31;1-18(34)31-10-6-25-24(17-31)27(30-33(25)21-7-11-35-12-8-21)22-4-2-3-20-13-26(29-15-23(20)22)32-9-5-19(14-28)16-32;1-19(33)31-13-8-25-24(18-31)27(29-32(25)21-9-14-34-15-10-21)22-7-5-6-20-16-26(28-17-23(20)22)30-11-3-2-4-12-30;1-17(34)31-9-5-23-22(15-31)25(30-33(23)19-6-11-35-12-7-19)20-4-2-3-18-13-24(29-14-21(18)20)32-10-8-26(27,28)16-32/h3-5,16-17,21H,6-15,18H2,1-2H3;2-4,13,15,19,21H,5-12,16-17H2,1H3;5-7,16-17,21H,2-4,8-15,18H2,1H3;2-4,13-14,19H,5-12,15-16H2,1H3.

What are the key properties of 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 1886.33 g/mol, XLogP of 15.35, 12 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile;1-[3-[3-(3,3-difluoropyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-(3-piperidin-1-ylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 163472031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).