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

C29H31ClN4O3 — CID 118019189

IUPAC(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C29H31ClN4O3/c1-2-4-27(21-8-11-25(12-9-21)37-18-15-34-13-16-36-17-14-34)33-29(35)23(20-31)19-24-10-7-22-5-3-6-26(30)28(22)32-24/h3,5-12,19,27H,2,4,13-18H2,1H3,(H,33,35)/b23-19+
InChIKeyBXEUMBAQCNZQHQ-FCDQGJHFSA-N
MW519.05 g/mol
LogP5.16
Rot. Bonds10

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

(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide (PubChem CID 118019189) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
PubChem CID118019189
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC Name(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C29H31ClN4O3/c1-2-4-27(21-8-11-25(12-9-21)37-18-15-34-13-16-36-17-14-34)33-29(35)23(20-31)19-24-10-7-22-5-3-6-26(30)28(22)32-24/h3,5-12,19,27H,2,4,13-18H2,1H3,(H,33,35)/b23-19+
InChIKeyBXEUMBAQCNZQHQ-FCDQGJHFSA-N
XLogP5.16
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 55.16
H-Bond Donors ≤ 51
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)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide (CID 118019189) is (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?
The InChIKey is BXEUMBAQCNZQHQ-FCDQGJHFSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-2-4-27(21-8-11-25(12-9-21)37-18-15-34-13-16-36-17-14-34)33-29(35)23(20-31)19-24-10-7-22-5-3-6-26(30)28(22)32-24/h3,5-12,19,27H,2,4,13-18H2,1H3,(H,33,35)/b23-19+.
What are the key properties of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide has a molecular weight of 519.05 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide is sourced from PubChem (CID 118019189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).