1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid

C20H18BrN3O2 — CID 1145396

IUPAC1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C20H18BrN3O2/c21-15-6-7-17-16(12-15)18(13-4-2-1-3-5-13)23-20(22-17)24-10-8-14(9-11-24)19(25)26/h1-7,12,14H,8-11H2,(H,25,26)
InChIKeyXGCSUNFOFFAOCN-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.36
Rot. Bonds3

About 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid

1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid (PubChem CID 1145396) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid
PubChem CID1145396
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C20H18BrN3O2/c21-15-6-7-17-16(12-15)18(13-4-2-1-3-5-13)23-20(22-17)24-10-8-14(9-11-24)19(25)26/h1-7,12,14H,8-11H2,(H,25,26)
InChIKeyXGCSUNFOFFAOCN-UHFFFAOYSA-N
XLogP4.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid (CID 1145396) is 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1.
What is the InChIKey of 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is XGCSUNFOFFAOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c21-15-6-7-17-16(12-15)18(13-4-2-1-3-5-13)23-20(22-17)24-10-8-14(9-11-24)19(25)26/h1-7,12,14H,8-11H2,(H,25,26).
What are the key properties of 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid?
1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 412.29 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 1145396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).