4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile

C28H24ClN5O — CID 58379067

IUPAC4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
SMILESC[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C28H24ClN5O/c1-19-18-33(26(35)16-20-8-12-23(29)13-9-20)14-15-34(19)28-25-5-3-2-4-24(25)27(31-32-28)22-10-6-21(17-30)7-11-22/h2-13,19H,14-16,18H2,1H3/t19-/m0/s1
InChIKeyRBTBCJDDRDXXGG-IBGZPJMESA-N
MW481.99 g/mol
LogP5.10
Rot. Bonds4

About 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile

4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile (PubChem CID 58379067) has the molecular formula C28H24ClN5O and a molecular weight of 481.99 g/mol. Its IUPAC name is 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
PubChem CID58379067
Molecular FormulaC28H24ClN5O
Molecular Weight481.99 g/mol
Exact Mass481.17
IUPAC Name4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
SMILESC[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C28H24ClN5O/c1-19-18-33(26(35)16-20-8-12-23(29)13-9-20)14-15-34(19)28-25-5-3-2-4-24(25)27(31-32-28)22-10-6-21(17-30)7-11-22/h2-13,19H,14-16,18H2,1H3/t19-/m0/s1
InChIKeyRBTBCJDDRDXXGG-IBGZPJMESA-N
XLogP5.10
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile (CID 58379067) is 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile is C[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.
What is the InChIKey of 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The InChIKey is RBTBCJDDRDXXGG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24ClN5O/c1-19-18-33(26(35)16-20-8-12-23(29)13-9-20)14-15-34(19)28-25-5-3-2-4-24(25)27(31-32-28)22-10-6-21(17-30)7-11-22/h2-13,19H,14-16,18H2,1H3/t19-/m0/s1.
What are the key properties of 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile has a molecular weight of 481.99 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-4-[2-(4-chlorophenyl)acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile is sourced from PubChem (CID 58379067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).