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

C21H21N3O2 — CID 661517

IUPAC1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid
SMILESCc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C21H21N3O2/c1-14-7-8-18-17(13-14)19(15-5-3-2-4-6-15)23-21(22-18)24-11-9-16(10-12-24)20(25)26/h2-8,13,16H,9-12H2,1H3,(H,25,26)
InChIKeyXGZBNKCIQQIWER-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.91
Rot. Bonds3

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

1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid (PubChem CID 661517) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid
PubChem CID661517
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid
SMILESCc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C21H21N3O2/c1-14-7-8-18-17(13-14)19(15-5-3-2-4-6-15)23-21(22-18)24-11-9-16(10-12-24)20(25)26/h2-8,13,16H,9-12H2,1H3,(H,25,26)
InChIKeyXGZBNKCIQQIWER-UHFFFAOYSA-N
XLogP3.91
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid (CID 661517) is 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid is Cc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1.
What is the InChIKey of 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is XGZBNKCIQQIWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-7-8-18-17(13-14)19(15-5-3-2-4-6-15)23-21(22-18)24-11-9-16(10-12-24)20(25)26/h2-8,13,16H,9-12H2,1H3,(H,25,26).
What are the key properties of 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid?
1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 661517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).