4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

C38H37Cl2N5O4 — CID 54379105

About 4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (PubChem CID 54379105) has the molecular formula C38H37Cl2N5O4 and a molecular weight of 698.65 g/mol. Its IUPAC name is 4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
• PubChem CID: 54379105
• Molecular Formula: C38H37Cl2N5O4
• Molecular Weight: 698.65 g/mol
• Exact Mass: 697.22
• IUPAC Name: 4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
• SMILES: Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)C=Cc4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1
• InChI: InChI=1S/C38H37Cl2N5O4/c1-25-22-33(44-18-20-48-21-19-44)29-7-4-8-34(37(29)42-25)49-24-30-31(39)14-15-32(36(30)40)45-17-5-6-28(45)23-41-35(46)16-11-26-9-12-27(13-10-26)38(47)43(2)3/h4-17,22H,18-21,23-24H2,1-3H3,(H,41,46)
• InChIKey: UYRLOUIYSWCVBM-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.65
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (CID 54379105) is 4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

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

The canonical SMILES for 4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)C=Cc4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.

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

The InChIKey is UYRLOUIYSWCVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N5O4/c1-25-22-33(44-18-20-48-21-19-44)29-7-4-8-34(37(29)42-25)49-24-30-31(39)14-15-32(36(30)40)45-17-5-6-28(45)23-41-35(46)16-11-26-9-12-27(13-10-26)38(47)43(2)3/h4-17,22H,18-21,23-24H2,1-3H3,(H,41,46).

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

4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide has a molecular weight of 698.65 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54379105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).