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

C28H25N5O4 — CID 155243031

IUPAC7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)c(C#N)cnc3cc2OC)CC1
InChIInChI=1S/C28H25N5O4/c1-3-27(34)33-9-7-21(8-10-33)37-25-12-22-23(13-24(25)35-2)31-15-19(14-29)28(22)32-20-6-4-5-18(11-20)26-16-30-17-36-26/h3-6,11-13,15-17,21H,1,7-10H2,2H3,(H,31,32)
InChIKeyOBFCDCRYRFGYEN-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.07
Rot. Bonds7

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

7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile (PubChem CID 155243031) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
PubChem CID155243031
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)c(C#N)cnc3cc2OC)CC1
InChIInChI=1S/C28H25N5O4/c1-3-27(34)33-9-7-21(8-10-33)37-25-12-22-23(13-24(25)35-2)31-15-19(14-29)28(22)32-20-6-4-5-18(11-20)26-16-30-17-36-26/h3-6,11-13,15-17,21H,1,7-10H2,2H3,(H,31,32)
InChIKeyOBFCDCRYRFGYEN-UHFFFAOYSA-N
XLogP5.07
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.07
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 7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The IUPAC name of 7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile (CID 155243031) is 7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile.
What is the SMILES notation for 7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The canonical SMILES for 7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile is C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)c(C#N)cnc3cc2OC)CC1.
What is the InChIKey of 7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The InChIKey is OBFCDCRYRFGYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-3-27(34)33-9-7-21(8-10-33)37-25-12-22-23(13-24(25)35-2)31-15-19(14-29)28(22)32-20-6-4-5-18(11-20)26-16-30-17-36-26/h3-6,11-13,15-17,21H,1,7-10H2,2H3,(H,31,32).
What are the key properties of 7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile has a molecular weight of 495.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile is sourced from PubChem (CID 155243031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).