(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide

C29H32N4O4 — CID 118019177

IUPAC(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C29H32N4O4/c1-2-4-26(21-8-11-25(12-9-21)37-18-15-33-13-16-36-17-14-33)32-29(35)23(20-30)19-24-10-7-22-5-3-6-27(34)28(22)31-24/h3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35)/b23-19+
InChIKeyPQBOEHAVAAGTFI-FCDQGJHFSA-N
MW500.60 g/mol
LogP4.22
Rot. Bonds10

About (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide

(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide (PubChem CID 118019177) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
PubChem CID118019177
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C29H32N4O4/c1-2-4-26(21-8-11-25(12-9-21)37-18-15-33-13-16-36-17-14-33)32-29(35)23(20-30)19-24-10-7-22-5-3-6-27(34)28(22)31-24/h3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35)/b23-19+
InChIKeyPQBOEHAVAAGTFI-FCDQGJHFSA-N
XLogP4.22
TPSA107.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide (CID 118019177) is (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?
The InChIKey is PQBOEHAVAAGTFI-FCDQGJHFSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-2-4-26(21-8-11-25(12-9-21)37-18-15-33-13-16-36-17-14-33)32-29(35)23(20-30)19-24-10-7-22-5-3-6-27(34)28(22)31-24/h3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35)/b23-19+.
What are the key properties of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?
(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide has a molecular weight of 500.60 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide is sourced from PubChem (CID 118019177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).