2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C26H28N4O3 — CID 3522546

IUPAC2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C26H28N4O3/c31-24(19-10-4-5-11-20(19)25(32)33)29-14-16-30(17-15-29)26-27-22-13-7-6-12-21(22)23(28-26)18-8-2-1-3-9-18/h1-3,6-9,12-13,19-20H,4-5,10-11,14-17H2,(H,32,33)
InChIKeyOKRPGRKUIHZNFX-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.84
Rot. Bonds4

About 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 3522546) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID3522546
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C26H28N4O3/c31-24(19-10-4-5-11-20(19)25(32)33)29-14-16-30(17-15-29)26-27-22-13-7-6-12-21(22)23(28-26)18-8-2-1-3-9-18/h1-3,6-9,12-13,19-20H,4-5,10-11,14-17H2,(H,32,33)
InChIKeyOKRPGRKUIHZNFX-UHFFFAOYSA-N
XLogP3.84
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 3522546) is 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1.
What is the InChIKey of 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is OKRPGRKUIHZNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c31-24(19-10-4-5-11-20(19)25(32)33)29-14-16-30(17-15-29)26-27-22-13-7-6-12-21(22)23(28-26)18-8-2-1-3-9-18/h1-3,6-9,12-13,19-20H,4-5,10-11,14-17H2,(H,32,33).
What are the key properties of 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3522546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).