4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C25H26Cl2N4O4 — CID 146471910

IUPAC4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1(C)C(=O)O
InChIInChI=1S/C25H26Cl2N4O4/c1-24(2,3)35-23(34)31-10-9-30(13-25(31,4)22(32)33)21-18-11-17(15-5-7-16(26)8-6-15)19(27)12-20(18)28-14-29-21/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,32,33)
InChIKeyVBBZZTRXLSSRJD-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.50
Rot. Bonds3

About 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 146471910) has the molecular formula C25H26Cl2N4O4 and a molecular weight of 517.41 g/mol. Its IUPAC name is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID146471910
Molecular FormulaC25H26Cl2N4O4
Molecular Weight517.41 g/mol
Exact Mass516.13
IUPAC Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1(C)C(=O)O
InChIInChI=1S/C25H26Cl2N4O4/c1-24(2,3)35-23(34)31-10-9-30(13-25(31,4)22(32)33)21-18-11-17(15-5-7-16(26)8-6-15)19(27)12-20(18)28-14-29-21/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,32,33)
InChIKeyVBBZZTRXLSSRJD-UHFFFAOYSA-N
XLogP5.50
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid 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 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 146471910) is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1(C)C(=O)O.
What is the InChIKey of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is VBBZZTRXLSSRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4/c1-24(2,3)35-23(34)31-10-9-30(13-25(31,4)22(32)33)21-18-11-17(15-5-7-16(26)8-6-15)19(27)12-20(18)28-14-29-21/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,32,33).
What are the key properties of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 517.41 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 146471910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).