1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone

C29H29N5O3 — CID 177169764

About 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone

1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone (PubChem CID 177169764) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone
• PubChem CID: 177169764
• Molecular Formula: C29H29N5O3
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.23
• IUPAC Name: 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone
• SMILES: CC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1
• InChI: InChI=1S/C29H29N5O3/c1-18(35)26-7-6-21(15-30-26)27-14-20-4-3-5-23(24(20)16-31-27)29-25-17-33(19(2)36)11-8-28(25)34(32-29)22-9-12-37-13-10-22/h3-7,14-16,22H,8-13,17H2,1-2H3
• InChIKey: IXRUCZKHCHASJW-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone?

The IUPAC name of 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone (CID 177169764) is 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone?

The canonical SMILES for 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone is CC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1.

What is the InChIKey of 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone?

The InChIKey is IXRUCZKHCHASJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-18(35)26-7-6-21(15-30-26)27-14-20-4-3-5-23(24(20)16-31-27)29-25-17-33(19(2)36)11-8-28(25)34(32-29)22-9-12-37-13-10-22/h3-7,14-16,22H,8-13,17H2,1-2H3.

What are the key properties of 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone?

1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone has a molecular weight of 495.58 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethanone is sourced from PubChem (CID 177169764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).