4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol

C35H34Cl2N4O3 — CID 145032444

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol
SMILESCCO.O=C(O)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H28Cl2N4O2.C2H6O/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)32(37-20-36-30)38-27-15-17-39(18-16-27)28-12-5-23(6-13-28)33(40)41;1-2-3/h1-14,19-20,27,31H,15-18H2,(H,40,41)(H,36,37,38);3H,2H2,1H3
InChIKeyBTFLURFESNMUFD-UHFFFAOYSA-N
MW629.59 g/mol
LogP7.89
Rot. Bonds7

About 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol (PubChem CID 145032444) has the molecular formula C35H34Cl2N4O3 and a molecular weight of 629.59 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol
PubChem CID145032444
Molecular FormulaC35H34Cl2N4O3
Molecular Weight629.59 g/mol
Exact Mass628.20
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol
SMILESCCO.O=C(O)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H28Cl2N4O2.C2H6O/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)32(37-20-36-30)38-27-15-17-39(18-16-27)28-12-5-23(6-13-28)33(40)41;1-2-3/h1-14,19-20,27,31H,15-18H2,(H,40,41)(H,36,37,38);3H,2H2,1H3
InChIKeyBTFLURFESNMUFD-UHFFFAOYSA-N
XLogP7.89
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-Chloroanilino)benzo[c][2,6]naphthyridine-9-carboxylic acid
CID 50941397
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118916226
4-[(4-Chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid
CID 118916122
4-[1-(4-Aminoquinazolin-2-yl)piperidin-4-ylamino]benzoic acid
CID 10713747
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]methyl]benzoate
CID 118916018
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]-2-chlorobenzoic acid
CID 118916020
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoate
CID 118916023
3-[[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]methyl]benzamide
CID 118916024
Methyl 4-[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoate
CID 118916025
4-[4-([6-[Bis(4-chlorophenyl)methyl]-2-(2-methanesulfonamidoethoxy)quinazolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118916029
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoic acid
CID 118916039
Methyl 3-(((6-(bis(4-chlorophenyl)methyl)quinazolin-4-yl)amino)methyl)benzoate
CID 118916052

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol (CID 145032444) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol is CCO.O=C(O)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol?
The InChIKey is BTFLURFESNMUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O2.C2H6O/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)32(37-20-36-30)38-27-15-17-39(18-16-27)28-12-5-23(6-13-28)33(40)41;1-2-3/h1-14,19-20,27,31H,15-18H2,(H,40,41)(H,36,37,38);3H,2H2,1H3.
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol?
4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol has a molecular weight of 629.59 g/mol, XLogP of 7.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol is sourced from PubChem (CID 145032444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).