4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile

C28H24ClN5O4 — CID 155242960

IUPAC4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)c(C#N)cnc3cc2OC)CC1
InChIInChI=1S/C28H24ClN5O4/c1-3-27(35)34-8-6-19(7-9-34)38-25-11-21-23(12-24(25)36-2)32-14-17(13-30)28(21)33-18-4-5-22(29)20(10-18)26-15-31-16-37-26/h3-5,10-12,14-16,19H,1,6-9H2,2H3,(H,32,33)
InChIKeyPESGYQPPVSGESM-UHFFFAOYSA-N
MW529.98 g/mol
LogP5.72
Rot. Bonds7

About 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile

4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile (PubChem CID 155242960) has the molecular formula C28H24ClN5O4 and a molecular weight of 529.98 g/mol. Its IUPAC name is 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
PubChem CID155242960
Molecular FormulaC28H24ClN5O4
Molecular Weight529.98 g/mol
Exact Mass529.15
IUPAC Name4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)c(C#N)cnc3cc2OC)CC1
InChIInChI=1S/C28H24ClN5O4/c1-3-27(35)34-8-6-19(7-9-34)38-25-11-21-23(12-24(25)36-2)32-14-17(13-30)28(21)33-18-4-5-22(29)20(10-18)26-15-31-16-37-26/h3-5,10-12,14-16,19H,1,6-9H2,2H3,(H,32,33)
InChIKeyPESGYQPPVSGESM-UHFFFAOYSA-N
XLogP5.72
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.98
LogP ≤ 55.72
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 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The IUPAC name of 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile (CID 155242960) is 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)c(C#N)cnc3cc2OC)CC1.
What is the InChIKey of 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The InChIKey is PESGYQPPVSGESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O4/c1-3-27(35)34-8-6-19(7-9-34)38-25-11-21-23(12-24(25)36-2)32-14-17(13-30)28(21)33-18-4-5-22(29)20(10-18)26-15-31-16-37-26/h3-5,10-12,14-16,19H,1,6-9H2,2H3,(H,32,33).
What are the key properties of 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile has a molecular weight of 529.98 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile is sourced from PubChem (CID 155242960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).