[4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate

C22H22ClN3O3 — CID 86609392

IUPAC[4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate
SMILESCN1CCC(COc2cc3ncnc(Cl)c3cc2OC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22ClN3O3/c1-26-9-7-15(8-10-26)13-28-19-12-18-17(21(23)25-14-24-18)11-20(19)29-22(27)16-5-3-2-4-6-16/h2-6,11-12,14-15H,7-10,13H2,1H3
InChIKeyBWAJHHXMGSLRSP-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.22
Rot. Bonds5

About [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate

[4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate (PubChem CID 86609392) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate.

Molecular Properties

Compound Name[4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate
PubChem CID86609392
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate
SMILESCN1CCC(COc2cc3ncnc(Cl)c3cc2OC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22ClN3O3/c1-26-9-7-15(8-10-26)13-28-19-12-18-17(21(23)25-14-24-18)11-20(19)29-22(27)16-5-3-2-4-6-16/h2-6,11-12,14-15H,7-10,13H2,1H3
InChIKeyBWAJHHXMGSLRSP-UHFFFAOYSA-N
XLogP4.22
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate?
The IUPAC name of [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate (CID 86609392) is [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate.
What is the SMILES notation for [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate?
The canonical SMILES for [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate is CN1CCC(COc2cc3ncnc(Cl)c3cc2OC(=O)c2ccccc2)CC1.
What is the InChIKey of [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate?
The InChIKey is BWAJHHXMGSLRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-26-9-7-15(8-10-26)13-28-19-12-18-17(21(23)25-14-24-18)11-20(19)29-22(27)16-5-3-2-4-6-16/h2-6,11-12,14-15H,7-10,13H2,1H3.
What are the key properties of [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate?
[4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate has a molecular weight of 411.89 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] benzoate is sourced from PubChem (CID 86609392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).