methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate

C28H27ClN4O2 — CID 70037723

IUPACmethyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(N3CCC(c4ccccc4)CC3)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C28H27ClN4O2/c1-35-27(34)22-9-7-19(8-10-22)18-30-26-24-17-23(29)11-12-25(24)31-28(32-26)33-15-13-21(14-16-33)20-5-3-2-4-6-20/h2-12,17,21H,13-16,18H2,1H3,(H,30,31,32)
InChIKeyZOLAXHXOUMIWFF-UHFFFAOYSA-N
MW487.00 g/mol
LogP6.07
Rot. Bonds6

About methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate

methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate (PubChem CID 70037723) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate
PubChem CID70037723
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Namemethyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(N3CCC(c4ccccc4)CC3)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C28H27ClN4O2/c1-35-27(34)22-9-7-19(8-10-22)18-30-26-24-17-23(29)11-12-25(24)31-28(32-26)33-15-13-21(14-16-33)20-5-3-2-4-6-20/h2-12,17,21H,13-16,18H2,1H3,(H,30,31,32)
InChIKeyZOLAXHXOUMIWFF-UHFFFAOYSA-N
XLogP6.07
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate (CID 70037723) is methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc(N3CCC(c4ccccc4)CC3)nc3ccc(Cl)cc23)cc1.
What is the InChIKey of methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate?
The InChIKey is ZOLAXHXOUMIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-35-27(34)22-9-7-19(8-10-22)18-30-26-24-17-23(29)11-12-25(24)31-28(32-26)33-15-13-21(14-16-33)20-5-3-2-4-6-20/h2-12,17,21H,13-16,18H2,1H3,(H,30,31,32).
What are the key properties of methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate?
methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate has a molecular weight of 487.00 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate is sourced from PubChem (CID 70037723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).