1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane

C30H39N5O3 — CID 145409335

About 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane

1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane (PubChem CID 145409335) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane.

Molecular Properties

• Compound Name: 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane
• PubChem CID: 145409335
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane
• SMILES: CC.CC(=O)C1CCN(c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)C1
• InChI: InChI=1S/C28H33N5O3.C2H6/c1-18(34)21-6-10-32(16-21)27-14-20-4-3-5-23(24(20)15-29-27)28-25-17-31(19(2)35)11-7-26(25)33(30-28)22-8-12-36-13-9-22;1-2/h3-5,14-15,21-22H,6-13,16-17H2,1-2H3;1-2H3
• InChIKey: NZRHFXTWHRRDAT-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane?

The IUPAC name of 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane (CID 145409335) is 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane.

What is the SMILES notation for 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane?

The canonical SMILES for 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane is CC.CC(=O)C1CCN(c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)C1.

What is the InChIKey of 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane?

The InChIKey is NZRHFXTWHRRDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3.C2H6/c1-18(34)21-6-10-32(16-21)27-14-20-4-3-5-23(24(20)15-29-27)28-25-17-31(19(2)35)11-7-26(25)33(30-28)22-8-12-36-13-9-22;1-2/h3-5,14-15,21-22H,6-13,16-17H2,1-2H3;1-2H3.

What are the key properties of 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane?

1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane has a molecular weight of 517.67 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidin-3-yl]ethanone;ethane is sourced from PubChem (CID 145409335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).