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

C33H28Cl2N4O2 — CID 118916047

IUPAC3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)C2)c1
InChIInChI=1S/C33H28Cl2N4O2/c34-26-9-4-22(5-10-26)31(23-6-11-27(35)12-7-23)24-8-13-30-29(17-24)32(37-20-36-30)38-28-14-15-39(19-28)18-21-2-1-3-25(16-21)33(40)41/h1-13,16-17,20,28,31H,14-15,18-19H2,(H,40,41)(H,36,37,38)
InChIKeySECUFPQMJKPVMN-UHFFFAOYSA-N
MW583.52 g/mol
LogP7.50
Rot. Bonds8

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

3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 118916047) has the molecular formula C33H28Cl2N4O2 and a molecular weight of 583.52 g/mol. Its IUPAC name is 3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID118916047
Molecular FormulaC33H28Cl2N4O2
Molecular Weight583.52 g/mol
Exact Mass582.16
IUPAC Name3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)C2)c1
InChIInChI=1S/C33H28Cl2N4O2/c34-26-9-4-22(5-10-26)31(23-6-11-27(35)12-7-23)24-8-13-30-29(17-24)32(37-20-36-30)38-28-14-15-39(19-28)18-21-2-1-3-25(16-21)33(40)41/h1-13,16-17,20,28,31H,14-15,18-19H2,(H,40,41)(H,36,37,38)
InChIKeySECUFPQMJKPVMN-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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Related Compounds

4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118916169
[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 118916273
3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid
CID 118916159
6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine
CID 118916016
1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 118916114
6-[bis(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
CID 118916113
N-(1-benzylpiperidin-4-yl)-6-methylquinazolin-4-amine
CID 162366578
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
2-[4-[(7-chloroquinazolin-4-yl)amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 133296788
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856
methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
CID 118916124

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid (CID 118916047) is 3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)C2)c1.
What is the InChIKey of 3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is SECUFPQMJKPVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O2/c34-26-9-4-22(5-10-26)31(23-6-11-27(35)12-7-23)24-8-13-30-29(17-24)32(37-20-36-30)38-28-14-15-39(19-28)18-21-2-1-3-25(16-21)33(40)41/h1-13,16-17,20,28,31H,14-15,18-19H2,(H,40,41)(H,36,37,38).
What are the key properties of 3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid?
3-[[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 3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118916047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).