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

C33H28Cl2N4O2 — CID 118916091

IUPAC3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H28Cl2N4O2/c34-25-9-4-21(5-10-25)31(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)32(37-20-36-30)38-27-14-16-39(17-15-27)28-3-1-2-24(18-28)33(40)41/h1-13,18-20,27,31H,14-17H2,(H,40,41)(H,36,37,38)
InChIKeyUYKWSMMRYKLGIR-UHFFFAOYSA-N
MW583.52 g/mol
LogP7.90
Rot. Bonds7

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

3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid (PubChem CID 118916091) has the molecular formula C33H28Cl2N4O2 and a molecular weight of 583.52 g/mol. Its IUPAC name is 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid
PubChem CID118916091
Molecular FormulaC33H28Cl2N4O2
Molecular Weight583.52 g/mol
Exact Mass582.16
IUPAC Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H28Cl2N4O2/c34-25-9-4-21(5-10-25)31(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)32(37-20-36-30)38-27-14-16-39(17-15-27)28-3-1-2-24(18-28)33(40)41/h1-13,18-20,27,31H,14-17H2,(H,40,41)(H,36,37,38)
InChIKeyUYKWSMMRYKLGIR-UHFFFAOYSA-N
XLogP7.90
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 57.90
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid (CID 118916091) is 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid is O=C(O)c1cccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid?
The InChIKey is UYKWSMMRYKLGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O2/c34-25-9-4-21(5-10-25)31(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)32(37-20-36-30)38-27-14-16-39(17-15-27)28-3-1-2-24(18-28)33(40)41/h1-13,18-20,27,31H,14-17H2,(H,40,41)(H,36,37,38).
What are the key properties of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid?
3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid has a molecular weight of 583.52 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 118916091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).