6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C29H27N7O3 — CID 169220378

About 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169220378) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169220378
• Molecular Formula: C29H27N7O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.22
• IUPAC Name: 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(OC6CCC6)cc45)ccn3)CC2)nc1
• InChI: InChI=1S/C29H27N7O3/c30-17-20-4-7-27(32-18-20)35-10-12-36(13-11-35)29(38)26-15-19(8-9-31-26)14-25-24-16-22(39-21-2-1-3-21)5-6-23(24)28(37)34-33-25/h4-9,15-16,18,21H,1-3,10-14H2,(H,34,37)
• InChIKey: UOYODYJMNZJJTQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 128.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169220378) is 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(OC6CCC6)cc45)ccn3)CC2)nc1.

What is the InChIKey of 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is UOYODYJMNZJJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3/c30-17-20-4-7-27(32-18-20)35-10-12-36(13-11-35)29(38)26-15-19(8-9-31-26)14-25-24-16-22(39-21-2-1-3-21)5-6-23(24)28(37)34-33-25/h4-9,15-16,18,21H,1-3,10-14H2,(H,34,37).

What are the key properties of 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 521.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169220378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).