tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate

C20H26ClN3O4 — CID 87909351

IUPACtert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate
SMILESCOc1cc2c(Cl)ncnc2cc1OC(C(=O)OC(C)(C)C)C1CCNCC1
InChIInChI=1S/C20H26ClN3O4/c1-20(2,3)28-19(25)17(12-5-7-22-8-6-12)27-16-10-14-13(9-15(16)26-4)18(21)24-11-23-14/h9-12,17,22H,5-8H2,1-4H3
InChIKeyTUXAEHIWVFQNRM-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate

tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate (PubChem CID 87909351) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate
PubChem CID87909351
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Nametert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate
SMILESCOc1cc2c(Cl)ncnc2cc1OC(C(=O)OC(C)(C)C)C1CCNCC1
InChIInChI=1S/C20H26ClN3O4/c1-20(2,3)28-19(25)17(12-5-7-22-8-6-12)27-16-10-14-13(9-15(16)26-4)18(21)24-11-23-14/h9-12,17,22H,5-8H2,1-4H3
InChIKeyTUXAEHIWVFQNRM-UHFFFAOYSA-N
XLogP3.38
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate?
The IUPAC name of tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate (CID 87909351) is tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate.
What is the SMILES notation for tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate?
The canonical SMILES for tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate is COc1cc2c(Cl)ncnc2cc1OC(C(=O)OC(C)(C)C)C1CCNCC1.
What is the InChIKey of tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate?
The InChIKey is TUXAEHIWVFQNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-20(2,3)28-19(25)17(12-5-7-22-8-6-12)27-16-10-14-13(9-15(16)26-4)18(21)24-11-23-14/h9-12,17,22H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate?
tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate has a molecular weight of 407.90 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate is sourced from PubChem (CID 87909351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).