2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid

C24H26Cl2N4O3 — CID 118010508

IUPAC2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C24H26Cl2N4O3/c1-24(2,3)20-13-29(9-10-30(20)23(31)32)21-17-11-16(14-5-7-15(25)8-6-14)18(26)12-19(17)27-22(28-21)33-4/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,31,32)
InChIKeyPUZYOQRUZGJGMT-UHFFFAOYSA-N
MW489.40 g/mol
LogP5.83
Rot. Bonds3

About 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010508) has the molecular formula C24H26Cl2N4O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010508
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.40 g/mol
Exact Mass488.14
IUPAC Name2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C24H26Cl2N4O3/c1-24(2,3)20-13-29(9-10-30(20)23(31)32)21-17-11-16(14-5-7-15(25)8-6-14)18(26)12-19(17)27-22(28-21)33-4/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,31,32)
InChIKeyPUZYOQRUZGJGMT-UHFFFAOYSA-N
XLogP5.83
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid (CID 118010508) is 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid is COc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.
What is the InChIKey of 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is PUZYOQRUZGJGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3/c1-24(2,3)20-13-29(9-10-30(20)23(31)32)21-17-11-16(14-5-7-15(25)8-6-14)18(26)12-19(17)27-22(28-21)33-4/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,31,32).
What are the key properties of 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 489.40 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).