3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide

C58H61ClN8O7 — CID 123562006

About 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide

3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide (PubChem CID 123562006) has the molecular formula C58H61ClN8O7 and a molecular weight of 1017.63 g/mol. Its IUPAC name is 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide
• PubChem CID: 123562006
• Molecular Formula: C58H61ClN8O7
• Molecular Weight: 1017.63 g/mol
• Exact Mass: 1016.44
• IUPAC Name: 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide
• SMILES: CCCC(NC(=O)C(C#N)=Cc1ccc2cc(C3CN(CCOc4ccc(C(CCC)NC(=O)C(C#N)=Cc5ccc6cccc(Cl)c6n5)cc4)CCO3)cc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1
• InChI: InChI=1S/C58H61ClN8O7/c1-3-6-51(64-57(69)44(36-60)33-46-16-10-41-8-5-9-50(59)55(41)62-46)40-14-20-49(21-15-40)73-30-25-67-26-31-74-54(38-67)43-32-42-11-17-47(63-56(42)53(68)35-43)34-45(37-61)58(70)65-52(7-4-2)39-12-18-48(19-13-39)72-29-24-66-22-27-71-28-23-66/h5,8-21,32-35,51-52,54,68H,3-4,6-7,22-31,38H2,1-2H3,(H,64,69)(H,65,70)
• InChIKey: GRQHPKKCIYTJKM-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 195.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.63
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide?

The IUPAC name of 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide (CID 123562006) is 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide.

What is the SMILES notation for 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide?

The canonical SMILES for 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide is CCCC(NC(=O)C(C#N)=Cc1ccc2cc(C3CN(CCOc4ccc(C(CCC)NC(=O)C(C#N)=Cc5ccc6cccc(Cl)c6n5)cc4)CCO3)cc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1.

What is the InChIKey of 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide?

The InChIKey is GRQHPKKCIYTJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61ClN8O7/c1-3-6-51(64-57(69)44(36-60)33-46-16-10-41-8-5-9-50(59)55(41)62-46)40-14-20-49(21-15-40)73-30-25-67-26-31-74-54(38-67)43-32-42-11-17-47(63-56(42)53(68)35-43)34-45(37-61)58(70)65-52(7-4-2)39-12-18-48(19-13-39)72-29-24-66-22-27-71-28-23-66/h5,8-21,32-35,51-52,54,68H,3-4,6-7,22-31,38H2,1-2H3,(H,64,69)(H,65,70).

What are the key properties of 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide?

3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide has a molecular weight of 1017.63 g/mol, XLogP of 9.43, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide is sourced from PubChem (CID 123562006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).