4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one

C23H25N3O2 — CID 51337923

IUPAC4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCCC2Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O2/c1-16(2)26-22(27)20-13-7-6-12-19(20)21(24-26)23(28)25-14-8-11-18(25)15-17-9-4-3-5-10-17/h3-7,9-10,12-13,16,18H,8,11,14-15H2,1-2H3
InChIKeyXGKSEMHSOYXPHI-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.82
Rot. Bonds4

About 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one

4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one (PubChem CID 51337923) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
PubChem CID51337923
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCCC2Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O2/c1-16(2)26-22(27)20-13-7-6-12-19(20)21(24-26)23(28)25-14-8-11-18(25)15-17-9-4-3-5-10-17/h3-7,9-10,12-13,16,18H,8,11,14-15H2,1-2H3
InChIKeyXGKSEMHSOYXPHI-UHFFFAOYSA-N
XLogP3.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one (CID 51337923) is 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one is CC(C)n1nc(C(=O)N2CCCC2Cc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
The InChIKey is XGKSEMHSOYXPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16(2)26-22(27)20-13-7-6-12-19(20)21(24-26)23(28)25-14-8-11-18(25)15-17-9-4-3-5-10-17/h3-7,9-10,12-13,16,18H,8,11,14-15H2,1-2H3.
What are the key properties of 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one has a molecular weight of 375.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 51337923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).