methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate

C35H32Cl2N4O2 — CID 118916018

IUPACmethyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H32Cl2N4O2/c1-43-35(42)26-4-2-23(3-5-26)21-41-18-16-30(17-19-41)40-34-31-20-27(10-15-32(31)38-22-39-34)33(24-6-11-28(36)12-7-24)25-8-13-29(37)14-9-25/h2-15,20,22,30,33H,16-19,21H2,1H3,(H,38,39,40)
InChIKeyUODQXCLMNQBMOS-UHFFFAOYSA-N
MW611.57 g/mol
LogP7.98
Rot. Bonds8

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

methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate (PubChem CID 118916018) has the molecular formula C35H32Cl2N4O2 and a molecular weight of 611.57 g/mol. Its IUPAC name is methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate
PubChem CID118916018
Molecular FormulaC35H32Cl2N4O2
Molecular Weight611.57 g/mol
Exact Mass610.19
IUPAC Namemethyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H32Cl2N4O2/c1-43-35(42)26-4-2-23(3-5-26)21-41-18-16-30(17-19-41)40-34-31-20-27(10-15-32(31)38-22-39-34)33(24-6-11-28(36)12-7-24)25-8-13-29(37)14-9-25/h2-15,20,22,30,33H,16-19,21H2,1H3,(H,38,39,40)
InChIKeyUODQXCLMNQBMOS-UHFFFAOYSA-N
XLogP7.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate (CID 118916018) is methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is UODQXCLMNQBMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O2/c1-43-35(42)26-4-2-23(3-5-26)21-41-18-16-30(17-19-41)40-34-31-20-27(10-15-32(31)38-22-39-34)33(24-6-11-28(36)12-7-24)25-8-13-29(37)14-9-25/h2-15,20,22,30,33H,16-19,21H2,1H3,(H,38,39,40).
What are the key properties of methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 611.57 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 118916018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).