6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C26H24BrClN4O3 — CID 2950794

IUPAC6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C26H24BrClN4O3/c27-16-9-10-22-20(15-16)23(19-7-3-4-8-21(19)28)30-26(29-22)32-13-11-31(12-14-32)24(33)17-5-1-2-6-18(17)25(34)35/h1-4,7-10,15,17-18H,5-6,11-14H2,(H,34,35)
InChIKeyQUDYRPVPCIBYAT-UHFFFAOYSA-N
MW555.86 g/mol
LogP5.03
Rot. Bonds4

About 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2950794) has the molecular formula C26H24BrClN4O3 and a molecular weight of 555.86 g/mol. Its IUPAC name is 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2950794
Molecular FormulaC26H24BrClN4O3
Molecular Weight555.86 g/mol
Exact Mass554.07
IUPAC Name6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C26H24BrClN4O3/c27-16-9-10-22-20(15-16)23(19-7-3-4-8-21(19)28)30-26(29-22)32-13-11-31(12-14-32)24(33)17-5-1-2-6-18(17)25(34)35/h1-4,7-10,15,17-18H,5-6,11-14H2,(H,34,35)
InChIKeyQUDYRPVPCIBYAT-UHFFFAOYSA-N
XLogP5.03
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.86
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 1069557
6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4751818
(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 1420706
N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]acetohydrazide
CID 4535582
N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide
CID 5034881
6-bromo-2-(2-chlorophenyl)quinoline-4-carbonyl chloride
CID 46779275
(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 690857
6-bromo-2-(2-chlorophenyl)quinazolin-4-amine
CID 64983536
N-(4-bromophenyl)-1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxamide
CID 4729103
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
[4-[4-(2-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
CID 46891105
[1-(4-phenylquinazolin-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 27816575

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 2950794) is 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1.
What is the InChIKey of 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QUDYRPVPCIBYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN4O3/c27-16-9-10-22-20(15-16)23(19-7-3-4-8-21(19)28)30-26(29-22)32-13-11-31(12-14-32)24(33)17-5-1-2-6-18(17)25(34)35/h1-4,7-10,15,17-18H,5-6,11-14H2,(H,34,35).
What are the key properties of 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 555.86 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2950794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).