[(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

C29H30N4O — CID 46891246

IUPAC[(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESCC(C)c1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1
InChIInChI=1S/C29H30N4O/c1-20(2)22-13-15-23(16-14-22)27-25-11-7-8-12-26(25)28(31-30-27)33-18-17-32(19-21(33)3)29(34)24-9-5-4-6-10-24/h4-16,20-21H,17-19H2,1-3H3/t21-/m1/s1
InChIKeyWYYKEIXTWACNOH-OAQYLSRUSA-N
MW450.59 g/mol
LogP5.77
Rot. Bonds4

About [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

[(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 46891246) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
PubChem CID46891246
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name[(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESCC(C)c1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1
InChIInChI=1S/C29H30N4O/c1-20(2)22-13-15-23(16-14-22)27-25-11-7-8-12-26(25)28(31-30-27)33-18-17-32(19-21(33)3)29(34)24-9-5-4-6-10-24/h4-16,20-21H,17-19H2,1-3H3/t21-/m1/s1
InChIKeyWYYKEIXTWACNOH-OAQYLSRUSA-N
XLogP5.77
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (CID 46891246) is [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is CC(C)c1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1.
What is the InChIKey of [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is WYYKEIXTWACNOH-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30N4O/c1-20(2)22-13-15-23(16-14-22)27-25-11-7-8-12-26(25)28(31-30-27)33-18-17-32(19-21(33)3)29(34)24-9-5-4-6-10-24/h4-16,20-21H,17-19H2,1-3H3/t21-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
[(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 450.59 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-[4-(4-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46891246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).