1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one

C26H27N5O2 — CID 26134262

About 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one

1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one (PubChem CID 26134262) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one.

Molecular Properties

• Compound Name: 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one
• PubChem CID: 26134262
• Molecular Formula: C26H27N5O2
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.22
• IUPAC Name: 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one
• SMILES: C=CCC(=O)N1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1
• InChI: InChI=1S/C26H27N5O2/c1-2-7-24(32)29-15-12-23-22(18-29)25(28-31(23)17-21-10-5-6-13-27-21)26(33)30-14-11-19-8-3-4-9-20(19)16-30/h2-6,8-10,13H,1,7,11-12,14-18H2
• InChIKey: MZFYKQZSGYEJJE-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one?

The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one (CID 26134262) is 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one.

What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one?

The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one is C=CCC(=O)N1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1.

What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one?

The InChIKey is MZFYKQZSGYEJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-2-7-24(32)29-15-12-23-22(18-29)25(28-31(23)17-21-10-5-6-13-27-21)26(33)30-14-11-19-8-3-4-9-20(19)16-30/h2-6,8-10,13H,1,7,11-12,14-18H2.

What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one?

1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one has a molecular weight of 441.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one is sourced from PubChem (CID 26134262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).