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

C35H30Cl2N4O3 — CID 118916023

IUPACmethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H30Cl2N4O3/c1-44-35(43)25-4-2-24(3-5-25)34(42)41-18-16-29(17-19-41)40-33-30-20-26(10-15-31(30)38-21-39-33)32(22-6-11-27(36)12-7-22)23-8-13-28(37)14-9-23/h2-15,20-21,29,32H,16-19H2,1H3,(H,38,39,40)
InChIKeyJCVJZDVVPPCHQR-UHFFFAOYSA-N
MW625.56 g/mol
LogP7.62
Rot. Bonds7

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

methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate (PubChem CID 118916023) has the molecular formula C35H30Cl2N4O3 and a molecular weight of 625.56 g/mol. Its IUPAC name is methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate
PubChem CID118916023
Molecular FormulaC35H30Cl2N4O3
Molecular Weight625.56 g/mol
Exact Mass624.17
IUPAC Namemethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H30Cl2N4O3/c1-44-35(43)25-4-2-24(3-5-25)34(42)41-18-16-29(17-19-41)40-33-30-20-26(10-15-31(30)38-21-39-33)32(22-6-11-27(36)12-7-22)23-8-13-28(37)14-9-23/h2-15,20-21,29,32H,16-19H2,1H3,(H,38,39,40)
InChIKeyJCVJZDVVPPCHQR-UHFFFAOYSA-N
XLogP7.62
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.56
LogP ≤ 57.62
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]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate (CID 118916023) is methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)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]piperidine-1-carbonyl]benzoate?
The InChIKey is JCVJZDVVPPCHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2N4O3/c1-44-35(43)25-4-2-24(3-5-25)34(42)41-18-16-29(17-19-41)40-33-30-20-26(10-15-31(30)38-21-39-33)32(22-6-11-27(36)12-7-22)23-8-13-28(37)14-9-23/h2-15,20-21,29,32H,16-19H2,1H3,(H,38,39,40).
What are the key properties of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate?
methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]benzoate has a molecular weight of 625.56 g/mol, XLogP of 7.62, 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]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 118916023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).