tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate

C28H35N3O3 — CID 122714304

IUPACtert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2=CC(C)(C)N(C(=O)c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C28H35N3O3/c1-27(2,3)34-26(33)30-17-15-29(16-18-30)20-22-19-28(4,5)31(24-14-10-9-13-23(22)24)25(32)21-11-7-6-8-12-21/h6-14,19H,15-18,20H2,1-5H3
InChIKeyUPDDPJMHRLRGKS-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 122714304) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate
PubChem CID122714304
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Nametert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2=CC(C)(C)N(C(=O)c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C28H35N3O3/c1-27(2,3)34-26(33)30-17-15-29(16-18-30)20-22-19-28(4,5)31(24-14-10-9-13-23(22)24)25(32)21-11-7-6-8-12-21/h6-14,19H,15-18,20H2,1-5H3
InChIKeyUPDDPJMHRLRGKS-UHFFFAOYSA-N
XLogP5.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate (CID 122714304) is tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2=CC(C)(C)N(C(=O)c3ccccc3)c3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is UPDDPJMHRLRGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-27(2,3)34-26(33)30-17-15-29(16-18-30)20-22-19-28(4,5)31(24-14-10-9-13-23(22)24)25(32)21-11-7-6-8-12-21/h6-14,19H,15-18,20H2,1-5H3.
What are the key properties of tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122714304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).