6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile

C25H23ClN6 — CID 135268290

About 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 135268290) has the molecular formula C25H23ClN6 and a molecular weight of 442.95 g/mol. Its IUPAC name is 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 135268290
• Molecular Formula: C25H23ClN6
• Molecular Weight: 442.95 g/mol
• Exact Mass: 442.17
• IUPAC Name: 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(c3nnc(CC4C=C(Cl)C=CC4)c4ccccc34)CC2)nc1
• InChI: InChI=1S/C25H23ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-3,5-9,14,17-18H,4,10-13,15H2
• InChIKey: VBWDHOHCWPOQIJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 68.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.95
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 135268290) is 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(c3nnc(CC4C=C(Cl)C=CC4)c4ccccc34)CC2)nc1.

What is the InChIKey of 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is VBWDHOHCWPOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-3,5-9,14,17-18H,4,10-13,15H2.

What are the key properties of 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 442.95 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 135268290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).