ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate

C24H33N3O4 — CID 163857133

IUPACethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate
SMILESCCNC1CCN(CC(O)c2ccc(/C=C/C(=O)OCC)c3ccc(OC)nc23)CC1
InChIInChI=1S/C24H33N3O4/c1-4-25-18-12-14-27(15-13-18)16-21(28)20-8-6-17(7-11-23(29)31-5-2)19-9-10-22(30-3)26-24(19)20/h6-11,18,21,25,28H,4-5,12-16H2,1-3H3/b11-7+
InChIKeyOZGLGYBSIBXVCJ-YRNVUSSQSA-N
MW427.55 g/mol
LogP2.93
Rot. Bonds9

About ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate

ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate (PubChem CID 163857133) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate
PubChem CID163857133
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nameethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate
SMILESCCNC1CCN(CC(O)c2ccc(/C=C/C(=O)OCC)c3ccc(OC)nc23)CC1
InChIInChI=1S/C24H33N3O4/c1-4-25-18-12-14-27(15-13-18)16-21(28)20-8-6-17(7-11-23(29)31-5-2)19-9-10-22(30-3)26-24(19)20/h6-11,18,21,25,28H,4-5,12-16H2,1-3H3/b11-7+
InChIKeyOZGLGYBSIBXVCJ-YRNVUSSQSA-N
XLogP2.93
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate (CID 163857133) is ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate is CCNC1CCN(CC(O)c2ccc(/C=C/C(=O)OCC)c3ccc(OC)nc23)CC1.
What is the InChIKey of ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate?
The InChIKey is OZGLGYBSIBXVCJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-4-25-18-12-14-27(15-13-18)16-21(28)20-8-6-17(7-11-23(29)31-5-2)19-9-10-22(30-3)26-24(19)20/h6-11,18,21,25,28H,4-5,12-16H2,1-3H3/b11-7+.
What are the key properties of ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate?
ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate has a molecular weight of 427.55 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[8-[2-[4-(ethylamino)piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoate is sourced from PubChem (CID 163857133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).