(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide

C27H23ClN6O — CID 58379041

IUPAC(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN6O/c1-18-17-33(14-15-34(18)27(35)30-22-12-10-21(28)11-13-22)26-24-5-3-2-4-23(24)25(31-32-26)20-8-6-19(16-29)7-9-20/h2-13,18H,14-15,17H2,1H3,(H,30,35)/t18-/m0/s1
InChIKeyQGAUKDAZUARDMC-SFHVURJKSA-N
MW482.98 g/mol
LogP5.56
Rot. Bonds3

About (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide

(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 58379041) has the molecular formula C27H23ClN6O and a molecular weight of 482.98 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
PubChem CID58379041
Molecular FormulaC27H23ClN6O
Molecular Weight482.98 g/mol
Exact Mass482.16
IUPAC Name(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN6O/c1-18-17-33(14-15-34(18)27(35)30-22-12-10-21(28)11-13-22)26-24-5-3-2-4-23(24)25(31-32-26)20-8-6-19(16-29)7-9-20/h2-13,18H,14-15,17H2,1H3,(H,30,35)/t18-/m0/s1
InChIKeyQGAUKDAZUARDMC-SFHVURJKSA-N
XLogP5.56
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide (CID 58379041) is (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide is C[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is QGAUKDAZUARDMC-SFHVURJKSA-N. The full InChI is InChI=1S/C27H23ClN6O/c1-18-17-33(14-15-34(18)27(35)30-22-12-10-21(28)11-13-22)26-24-5-3-2-4-23(24)25(31-32-26)20-8-6-19(16-29)7-9-20/h2-13,18H,14-15,17H2,1H3,(H,30,35)/t18-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 482.98 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 58379041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).