ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate

C37H35Cl2N5O5 — CID 54573301

About ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate

ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate (PubChem CID 54573301) has the molecular formula C37H35Cl2N5O5 and a molecular weight of 700.62 g/mol. Its IUPAC name is ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate
• PubChem CID: 54573301
• Molecular Formula: C37H35Cl2N5O5
• Molecular Weight: 700.62 g/mol
• Exact Mass: 699.20
• IUPAC Name: ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1
• InChI: InChI=1S/C37H35Cl2N5O5/c1-3-48-37(46)30-12-9-25(21-40-30)10-14-34(45)41-22-26-6-5-15-44(26)31-13-11-29(38)28(35(31)39)23-49-33-8-4-7-27-32(20-24(2)42-36(27)33)43-16-18-47-19-17-43/h4-15,20-21H,3,16-19,22-23H2,1-2H3,(H,41,45)
• InChIKey: ZYVMAEOUUXKEID-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.62
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate (CID 54573301) is ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate is CCOC(=O)c1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1.

What is the InChIKey of ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate?

The InChIKey is ZYVMAEOUUXKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2N5O5/c1-3-48-37(46)30-12-9-25(21-40-30)10-14-34(45)41-22-26-6-5-15-44(26)31-13-11-29(38)28(35(31)39)23-49-33-8-4-7-27-32(20-24(2)42-36(27)33)43-16-18-47-19-17-43/h4-15,20-21H,3,16-19,22-23H2,1-2H3,(H,41,45).

What are the key properties of ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate?

ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate has a molecular weight of 700.62 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 54573301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).