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

C63H79ClN8O7 — CID 144829149

IUPAC(2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane
SMILESC=Nc1c(Cl)cccc1/C=C\C/C=C(\C#N)C(=O)NC(CCC)c1ccc(OCCN2CCOCC2)cc1.CC.CC.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C30H35ClN4O3.C29H32N4O4.2C2H6/c1-3-7-28(23-12-14-26(15-13-23)38-21-18-35-16-19-37-20-17-35)34-30(36)25(22-32)9-5-4-8-24-10-6-11-27(31)29(24)33-2;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/h4,6,8-15,28H,2-3,5,7,16-21H2,1H3,(H,34,36);3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35);2*1-2H3/b8-4-,25-9+;23-19+;;
InChIKeyVAZIGJVWPXXSFA-BJTFDQDPSA-N
MW1095.83 g/mol
LogP12.16
Rot. Bonds23

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

(2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane (PubChem CID 144829149) has the molecular formula C63H79ClN8O7 and a molecular weight of 1095.83 g/mol. Its IUPAC name is (2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(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(2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane
PubChem CID144829149
Molecular FormulaC63H79ClN8O7
Molecular Weight1095.83 g/mol
Exact Mass1094.58
IUPAC Name(2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane
SMILESC=Nc1c(Cl)cccc1/C=C\C/C=C(\C#N)C(=O)NC(CCC)c1ccc(OCCN2CCOCC2)cc1.CC.CC.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C30H35ClN4O3.C29H32N4O4.2C2H6/c1-3-7-28(23-12-14-26(15-13-23)38-21-18-35-16-19-37-20-17-35)34-30(36)25(22-32)9-5-4-8-24-10-6-11-27(31)29(24)33-2;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/h4,6,8-15,28H,2-3,5,7,16-21H2,1H3,(H,34,36);3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35);2*1-2H3/b8-4-,25-9+;23-19+;;
InChIKeyVAZIGJVWPXXSFA-BJTFDQDPSA-N
XLogP12.16
TPSA194.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.83
LogP ≤ 512.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(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 (2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane (CID 144829149) is (2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(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 (2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(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 (2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane is C=Nc1c(Cl)cccc1/C=C\C/C=C(\C#N)C(=O)NC(CCC)c1ccc(OCCN2CCOCC2)cc1.CC.CC.CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of (2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane?
The InChIKey is VAZIGJVWPXXSFA-BJTFDQDPSA-N. The full InChI is InChI=1S/C30H35ClN4O3.C29H32N4O4.2C2H6/c1-3-7-28(23-12-14-26(15-13-23)38-21-18-35-16-19-37-20-17-35)34-30(36)25(22-32)9-5-4-8-24-10-6-11-27(31)29(24)33-2;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/h4,6,8-15,28H,2-3,5,7,16-21H2,1H3,(H,34,36);3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35);2*1-2H3/b8-4-,25-9+;23-19+;;.
What are the key properties of (2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide;ethane?
(2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(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 1095.83 g/mol, XLogP of 12.16, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-6-[3-chloro-2-(methylideneamino)phenyl]-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]hexa-2,5-dienamide;(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 144829149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).