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

C30H34N4O3 — CID 122489357

IUPAC(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C30H34N4O3/c1-2-7-27(22-11-14-26(15-12-22)37-19-18-34-16-4-3-5-17-34)33-30(36)24(21-31)20-25-13-10-23-8-6-9-28(35)29(23)32-25/h6,8-15,20,27,35H,2-5,7,16-19H2,1H3,(H,33,36)/b24-20+
InChIKeyUGOZBXKWNLCOGH-HIXSDJFHSA-N
MW498.63 g/mol
LogP5.37
Rot. Bonds10

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

(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide (PubChem CID 122489357) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide
PubChem CID122489357
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C30H34N4O3/c1-2-7-27(22-11-14-26(15-12-22)37-19-18-34-16-4-3-5-17-34)33-30(36)24(21-31)20-25-13-10-23-8-6-9-28(35)29(23)32-25/h6,8-15,20,27,35H,2-5,7,16-19H2,1H3,(H,33,36)/b24-20+
InChIKeyUGOZBXKWNLCOGH-HIXSDJFHSA-N
XLogP5.37
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide (CID 122489357) is (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide?
The InChIKey is UGOZBXKWNLCOGH-HIXSDJFHSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-2-7-27(22-11-14-26(15-12-22)37-19-18-34-16-4-3-5-17-34)33-30(36)24(21-31)20-25-13-10-23-8-6-9-28(35)29(23)32-25/h6,8-15,20,27,35H,2-5,7,16-19H2,1H3,(H,33,36)/b24-20+.
What are the key properties of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide?
(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide has a molecular weight of 498.63 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide is sourced from PubChem (CID 122489357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).