5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one

C25H26N2O3 — CID 597482

IUPAC5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O3/c1-18-17-22(28)30-19(2)23(18)25(29)27-15-13-26(14-16-27)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,24H,13-16H2,1-2H3
InChIKeyDXUNSUGICKLXQO-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.80
Rot. Bonds4

About 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one

5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one (PubChem CID 597482) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one
PubChem CID597482
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O3/c1-18-17-22(28)30-19(2)23(18)25(29)27-15-13-26(14-16-27)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,24H,13-16H2,1-2H3
InChIKeyDXUNSUGICKLXQO-UHFFFAOYSA-N
XLogP3.80
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one?
The IUPAC name of 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one (CID 597482) is 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one.
What is the SMILES notation for 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one?
The canonical SMILES for 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one is Cc1cc(=O)oc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one?
The InChIKey is DXUNSUGICKLXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-18-17-22(28)30-19(2)23(18)25(29)27-15-13-26(14-16-27)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,24H,13-16H2,1-2H3.
What are the key properties of 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one?
5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one has a molecular weight of 402.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzhydrylpiperazine-1-carbonyl)-4,6-dimethylpyran-2-one is sourced from PubChem (CID 597482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).