methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate

C34H30Cl2N4O2 — CID 118916248

IUPACmethyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H30Cl2N4O2/c1-42-34(41)25-3-2-4-29(19-25)40-17-15-28(16-18-40)39-33-30-20-24(9-14-31(30)37-21-38-33)32(22-5-10-26(35)11-6-22)23-7-12-27(36)13-8-23/h2-14,19-21,28,32H,15-18H2,1H3,(H,37,38,39)
InChIKeyQQNYHLHOGUUVQI-UHFFFAOYSA-N
MW597.55 g/mol
LogP7.98
Rot. Bonds7

About methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate

methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate (PubChem CID 118916248) has the molecular formula C34H30Cl2N4O2 and a molecular weight of 597.55 g/mol. Its IUPAC name is methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate
PubChem CID118916248
Molecular FormulaC34H30Cl2N4O2
Molecular Weight597.55 g/mol
Exact Mass596.17
IUPAC Namemethyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H30Cl2N4O2/c1-42-34(41)25-3-2-4-29(19-25)40-17-15-28(16-18-40)39-33-30-20-24(9-14-31(30)37-21-38-33)32(22-5-10-26(35)11-6-22)23-7-12-27(36)13-8-23/h2-14,19-21,28,32H,15-18H2,1H3,(H,37,38,39)
InChIKeyQQNYHLHOGUUVQI-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 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate (CID 118916248) is methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate is COC(=O)c1cccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate?
The InChIKey is QQNYHLHOGUUVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O2/c1-42-34(41)25-3-2-4-29(19-25)40-17-15-28(16-18-40)39-33-30-20-24(9-14-31(30)37-21-38-33)32(22-5-10-26(35)11-6-22)23-7-12-27(36)13-8-23/h2-14,19-21,28,32H,15-18H2,1H3,(H,37,38,39).
What are the key properties of methyl 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate?
methyl 3-[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 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoate is sourced from PubChem (CID 118916248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).