(E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane

C62H75ClN8O7 — CID 144829162

IUPAC(E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane
SMILESCC.CC.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCOCC2)cc1.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C29H31ClN4O3.C29H32N4O4.2C2H6/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;1-2-4-26(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;2*1-2/h3,5-12,19,27H,2,4,13-18H2,1H3,(H,33,35);3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35);2*1-2H3/b2*23-19+;;
InChIKeyXRGQUTOGQAOQAO-GZOJOHAOSA-N
MW1079.78 g/mol
LogP11.43
Rot. Bonds20

About (E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane

(E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane (PubChem CID 144829162) has the molecular formula C62H75ClN8O7 and a molecular weight of 1079.78 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;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane
PubChem CID144829162
Molecular FormulaC62H75ClN8O7
Molecular Weight1079.78 g/mol
Exact Mass1078.54
IUPAC Name(E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane
SMILESCC.CC.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCOCC2)cc1.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C29H31ClN4O3.C29H32N4O4.2C2H6/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;1-2-4-26(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;2*1-2/h3,5-12,19,27H,2,4,13-18H2,1H3,(H,33,35);3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35);2*1-2H3/b2*23-19+;;
InChIKeyXRGQUTOGQAOQAO-GZOJOHAOSA-N
XLogP11.43
TPSA195.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.78
LogP ≤ 511.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane with MolForge

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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;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane?
The IUPAC name of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane (CID 144829162) is (E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane.
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;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane?
The canonical SMILES for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane is CC.CC.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCOCC2)cc1.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)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;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane?
The InChIKey is XRGQUTOGQAOQAO-GZOJOHAOSA-N. The full InChI is InChI=1S/C29H31ClN4O3.C29H32N4O4.2C2H6/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;1-2-4-26(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;2*1-2/h3,5-12,19,27H,2,4,13-18H2,1H3,(H,33,35);3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35);2*1-2H3/b2*23-19+;;.
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)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane?
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-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;ethane has a molecular weight of 1079.78 g/mol, XLogP of 11.43, 20 rotatable bonds, 3 hydrogen bond donors, and 13 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;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane is sourced from PubChem (CID 144829162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).