6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C26H27ClN8O2 — CID 146219605

About 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146219605) has the molecular formula C26H27ClN8O2 and a molecular weight of 519.01 g/mol. Its IUPAC name is 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146219605
• Molecular Formula: C26H27ClN8O2
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.19
• IUPAC Name: 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCNC[C@H]3c4ccccc4CN3c3cn[nH]c(=O)c3Cl)CC2)nc1
• InChI: InChI=1S/C26H27ClN8O2/c27-25-22(16-31-32-26(25)37)35-17-19-3-1-2-4-20(19)21(35)15-29-8-7-24(36)34-11-9-33(10-12-34)23-6-5-18(13-28)14-30-23/h1-6,14,16,21,29H,7-12,15,17H2,(H,32,37)/t21-/m0/s1
• InChIKey: QXKLCWRRVIIWOZ-NRFANRHFSA-N
• XLogP: 2.08
• TPSA: 121.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146219605) is 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCNC[C@H]3c4ccccc4CN3c3cn[nH]c(=O)c3Cl)CC2)nc1.

What is the InChIKey of 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is QXKLCWRRVIIWOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27ClN8O2/c27-25-22(16-31-32-26(25)37)35-17-19-3-1-2-4-20(19)21(35)15-29-8-7-24(36)34-11-9-33(10-12-34)23-6-5-18(13-28)14-30-23/h1-6,14,16,21,29H,7-12,15,17H2,(H,32,37)/t21-/m0/s1.

What are the key properties of 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 519.01 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146219605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).