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

C34H30Cl2N4O2 — CID 118916025

IUPACmethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C34H30Cl2N4O2/c1-42-34(41)24-6-13-29(14-7-24)40-18-16-28(17-19-40)39-33-30-20-25(8-15-31(30)37-21-38-33)32(22-2-9-26(35)10-3-22)23-4-11-27(36)12-5-23/h2-15,20-21,28,32H,16-19H2,1H3,(H,37,38,39)
InChIKeyVMFIMGMOGZEXIG-UHFFFAOYSA-N
MW597.55 g/mol
LogP7.98
Rot. Bonds7

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

methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate (PubChem CID 118916025) has the molecular formula C34H30Cl2N4O2 and a molecular weight of 597.55 g/mol. Its IUPAC name is methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate
PubChem CID118916025
Molecular FormulaC34H30Cl2N4O2
Molecular Weight597.55 g/mol
Exact Mass596.17
IUPAC Namemethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C34H30Cl2N4O2/c1-42-34(41)24-6-13-29(14-7-24)40-18-16-28(17-19-40)39-33-30-20-25(8-15-31(30)37-21-38-33)32(22-2-9-26(35)10-3-22)23-4-11-27(36)12-5-23/h2-15,20-21,28,32H,16-19H2,1H3,(H,37,38,39)
InChIKeyVMFIMGMOGZEXIG-UHFFFAOYSA-N
XLogP7.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
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]benzoate?
The IUPAC name of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate (CID 118916025) is methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(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]benzoate?
The InChIKey is VMFIMGMOGZEXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O2/c1-42-34(41)24-6-13-29(14-7-24)40-18-16-28(17-19-40)39-33-30-20-25(8-15-31(30)37-21-38-33)32(22-2-9-26(35)10-3-22)23-4-11-27(36)12-5-23/h2-15,20-21,28,32H,16-19H2,1H3,(H,37,38,39).
What are the key properties of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate?
methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate has a molecular weight of 597.55 g/mol, XLogP of 7.98, 7 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]benzoate is sourced from PubChem (CID 118916025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).