6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C26H30ClN7O3 — CID 154826087

About 6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826087) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154826087
• Molecular Formula: C26H30ClN7O3
• Molecular Weight: 524.03 g/mol
• Exact Mass: 523.21
• IUPAC Name: 6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCOC[C@H]3c4ccccc4CN3C3CNNC(=O)C3Cl)CC2)nc1
• InChI: InChI=1S/C26H30ClN7O3/c27-25-21(15-30-31-26(25)36)34-16-19-3-1-2-4-20(19)22(34)17-37-12-7-24(35)33-10-8-32(9-11-33)23-6-5-18(13-28)14-29-23/h1-6,14,21-22,25,30H,7-12,15-17H2,(H,31,36)/t21?,22-,25?/m0/s1
• InChIKey: HSYBJIZOORYXCQ-YGWFNULRSA-N
• XLogP: 1.18
• TPSA: 113.83 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	524.03
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826087) is 6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOC[C@H]3c4ccccc4CN3C3CNNC(=O)C3Cl)CC2)nc1.

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

The InChIKey is HSYBJIZOORYXCQ-YGWFNULRSA-N. The full InChI is InChI=1S/C26H30ClN7O3/c27-25-21(15-30-31-26(25)36)34-16-19-3-1-2-4-20(19)22(34)17-37-12-7-24(35)33-10-8-32(9-11-33)23-6-5-18(13-28)14-29-23/h1-6,14,21-22,25,30H,7-12,15-17H2,(H,31,36)/t21?,22-,25?/m0/s1.

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

6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 524.03 g/mol, XLogP of 1.18, 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-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).