(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane

C63H79ClN8O6 — CID 144829145

IUPAC(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane
SMILESC=Nc1ccccc1/C=C\C/C=C(\C#N)C(=O)NC(CCC)c1ccc(OCCN2CCOCC2)cc1.CC.CC.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C30H36N4O3.C29H31ClN4O3.2C2H6/c1-3-8-29(25-13-15-27(16-14-25)37-22-19-34-17-20-36-21-18-34)33-30(35)26(23-31)11-5-4-9-24-10-6-7-12-28(24)32-2;1-2-4-27(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;2*1-2/h4,6-7,9-16,29H,2-3,5,8,17-22H2,1H3,(H,33,35);3,5-12,19,27H,2,4,13-18H2,1H3,(H,33,35);2*1-2H3/b9-4-,26-11+;23-19+;;
InChIKeyDDSPXTNEJMSBGB-IYPZUTPZSA-N
MW1079.83 g/mol
LogP12.46
Rot. Bonds23

About (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane

(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane (PubChem CID 144829145) has the molecular formula C63H79ClN8O6 and a molecular weight of 1079.83 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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane
PubChem CID144829145
Molecular FormulaC63H79ClN8O6
Molecular Weight1079.83 g/mol
Exact Mass1078.58
IUPAC Name(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane
SMILESC=Nc1ccccc1/C=C\C/C=C(\C#N)C(=O)NC(CCC)c1ccc(OCCN2CCOCC2)cc1.CC.CC.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C30H36N4O3.C29H31ClN4O3.2C2H6/c1-3-8-29(25-13-15-27(16-14-25)37-22-19-34-17-20-36-21-18-34)33-30(35)26(23-31)11-5-4-9-24-10-6-7-12-28(24)32-2;1-2-4-27(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;2*1-2/h4,6-7,9-16,29H,2-3,5,8,17-22H2,1H3,(H,33,35);3,5-12,19,27H,2,4,13-18H2,1H3,(H,33,35);2*1-2H3/b9-4-,26-11+;23-19+;;
InChIKeyDDSPXTNEJMSBGB-IYPZUTPZSA-N
XLogP12.46
TPSA174.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.83
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane (CID 144829145) is (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane is C=Nc1ccccc1/C=C\C/C=C(\C#N)C(=O)NC(CCC)c1ccc(OCCN2CCOCC2)cc1.CC.CC.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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane?
The InChIKey is DDSPXTNEJMSBGB-IYPZUTPZSA-N. The full InChI is InChI=1S/C30H36N4O3.C29H31ClN4O3.2C2H6/c1-3-8-29(25-13-15-27(16-14-25)37-22-19-34-17-20-36-21-18-34)33-30(35)26(23-31)11-5-4-9-24-10-6-7-12-28(24)32-2;1-2-4-27(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;2*1-2/h4,6-7,9-16,29H,2-3,5,8,17-22H2,1H3,(H,33,35);3,5-12,19,27H,2,4,13-18H2,1H3,(H,33,35);2*1-2H3/b9-4-,26-11+;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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane?
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane has a molecular weight of 1079.83 g/mol, XLogP of 12.46, 23 rotatable bonds, 2 hydrogen bond donors, and 12 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;(2E,5Z)-2-cyano-6-[2-(methylideneamino)phenyl]-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;ethane is sourced from PubChem (CID 144829145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).