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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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).