3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid

C35H32Cl2N4O2 — CID 118916204

IUPAC3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C35H32Cl2N4O2/c36-28-9-4-24(5-10-28)33(25-6-11-29(37)12-7-25)26-8-13-32-31(21-26)34(39-22-38-32)40-30-15-18-41(19-16-30)17-14-23-2-1-3-27(20-23)35(42)43/h1-13,20-22,30,33H,14-19H2,(H,42,43)(H,38,39,40)
InChIKeyXVZIYBMQLAQRTF-UHFFFAOYSA-N
MW611.57 g/mol
LogP7.93
Rot. Bonds9

About 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid

3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid (PubChem CID 118916204) has the molecular formula C35H32Cl2N4O2 and a molecular weight of 611.57 g/mol. Its IUPAC name is 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
PubChem CID118916204
Molecular FormulaC35H32Cl2N4O2
Molecular Weight611.57 g/mol
Exact Mass610.19
IUPAC Name3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C35H32Cl2N4O2/c36-28-9-4-24(5-10-28)33(25-6-11-29(37)12-7-25)26-8-13-32-31(21-26)34(39-22-38-32)40-30-15-18-41(19-16-30)17-14-23-2-1-3-27(20-23)35(42)43/h1-13,20-22,30,33H,14-19H2,(H,42,43)(H,38,39,40)
InChIKeyXVZIYBMQLAQRTF-UHFFFAOYSA-N
XLogP7.93
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 121396248
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118916226
3-[(2,4-Diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid
CID 44532285
4-[(4-Chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid
CID 118916122
4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)-1-phenylcyclohexan-1-ol
CID 118916041
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid (CID 118916204) is 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid is O=C(O)c1cccc(CCN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid?
The InChIKey is XVZIYBMQLAQRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O2/c36-28-9-4-24(5-10-28)33(25-6-11-29(37)12-7-25)26-8-13-32-31(21-26)34(39-22-38-32)40-30-15-18-41(19-16-30)17-14-23-2-1-3-27(20-23)35(42)43/h1-13,20-22,30,33H,14-19H2,(H,42,43)(H,38,39,40).
What are the key properties of 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid?
3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 611.57 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 118916204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).