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

C33H28Cl2N4O2 — CID 118916186

IUPAC4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)C2)cc1
InChIInChI=1S/C33H28Cl2N4O2/c34-26-10-5-22(6-11-26)31(23-7-12-27(35)13-8-23)25-9-14-30-29(17-25)32(37-20-36-30)38-28-15-16-39(19-28)18-21-1-3-24(4-2-21)33(40)41/h1-14,17,20,28,31H,15-16,18-19H2,(H,40,41)(H,36,37,38)
InChIKeyAGWQRTBAQIHKRT-UHFFFAOYSA-N
MW583.52 g/mol
LogP7.50
Rot. Bonds8

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

4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 118916186) has the molecular formula C33H28Cl2N4O2 and a molecular weight of 583.52 g/mol. Its IUPAC name is 4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID118916186
Molecular FormulaC33H28Cl2N4O2
Molecular Weight583.52 g/mol
Exact Mass582.16
IUPAC Name4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)C2)cc1
InChIInChI=1S/C33H28Cl2N4O2/c34-26-10-5-22(6-11-26)31(23-7-12-27(35)13-8-23)25-9-14-30-29(17-25)32(37-20-36-30)38-28-15-16-39(19-28)18-21-1-3-24(4-2-21)33(40)41/h1-14,17,20,28,31H,15-16,18-19H2,(H,40,41)(H,36,37,38)
InChIKeyAGWQRTBAQIHKRT-UHFFFAOYSA-N
XLogP7.50
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 57.50
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 4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid (CID 118916186) is 4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)C2)cc1.
What is the InChIKey of 4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is AGWQRTBAQIHKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O2/c34-26-10-5-22(6-11-26)31(23-7-12-27(35)13-8-23)25-9-14-30-29(17-25)32(37-20-36-30)38-28-15-16-39(19-28)18-21-1-3-24(4-2-21)33(40)41/h1-14,17,20,28,31H,15-16,18-19H2,(H,40,41)(H,36,37,38).
What are the key properties of 4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid?
4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 583.52 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118916186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).