8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C26H30ClN7O2 — CID 174632185

About 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 174632185) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

• Compound Name: 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
• PubChem CID: 174632185
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
• SMILES: CC(=O)N1CCC(n2cc(Nc3cc(Nc4cccc5c4C(C=O)N(C)CC5)c(Cl)cn3)cn2)CC1
• InChI: InChI=1S/C26H30ClN7O2/c1-17(36)33-10-7-20(8-11-33)34-15-19(13-29-34)30-25-12-23(21(27)14-28-25)31-22-5-3-4-18-6-9-32(2)24(16-35)26(18)22/h3-5,12-16,20,24H,6-11H2,1-2H3,(H2,28,30,31)
• InChIKey: NEFXPOPPPYYMIP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

The IUPAC name of 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 174632185) is 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

What is the SMILES notation for 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

The canonical SMILES for 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is CC(=O)N1CCC(n2cc(Nc3cc(Nc4cccc5c4C(C=O)N(C)CC5)c(Cl)cn3)cn2)CC1.

What is the InChIKey of 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

The InChIKey is NEFXPOPPPYYMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-17(36)33-10-7-20(8-11-33)34-15-19(13-29-34)30-25-12-23(21(27)14-28-25)31-22-5-3-4-18-6-9-32(2)24(16-35)26(18)22/h3-5,12-16,20,24H,6-11H2,1-2H3,(H2,28,30,31).

What are the key properties of 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 508.03 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174632185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).