1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C26H24ClN5O4 — CID 155243082

IUPAC1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C26H24ClN5O4/c1-3-25(33)32-8-6-17(7-9-32)36-23-11-19-21(12-22(23)34-2)29-14-30-26(19)31-16-4-5-20(27)18(10-16)24-13-28-15-35-24/h3-5,10-15,17H,1,6-9H2,2H3,(H,29,30,31)
InChIKeyOQFRUJCFZJQAGM-UHFFFAOYSA-N
MW505.96 g/mol
LogP5.25
Rot. Bonds7

About 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155243082) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID155243082
Molecular FormulaC26H24ClN5O4
Molecular Weight505.96 g/mol
Exact Mass505.15
IUPAC Name1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C26H24ClN5O4/c1-3-25(33)32-8-6-17(7-9-32)36-23-11-19-21(12-22(23)34-2)29-14-30-26(19)31-16-4-5-20(27)18(10-16)24-13-28-15-35-24/h3-5,10-15,17H,1,6-9H2,2H3,(H,29,30,31)
InChIKeyOQFRUJCFZJQAGM-UHFFFAOYSA-N
XLogP5.25
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155243082) is 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is OQFRUJCFZJQAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-3-25(33)32-8-6-17(7-9-32)36-23-11-19-21(12-22(23)34-2)29-14-30-26(19)31-16-4-5-20(27)18(10-16)24-13-28-15-35-24/h3-5,10-15,17H,1,6-9H2,2H3,(H,29,30,31).
What are the key properties of 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 505.96 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155243082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).