4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C41H38N4O4S — CID 23292022

About 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 23292022) has the molecular formula C41H38N4O4S and a molecular weight of 682.85 g/mol. Its IUPAC name is 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 23292022
• Molecular Formula: C41H38N4O4S
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.26
• IUPAC Name: 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2C)cc1
• InChI: InChI=1S/C41H38N4O4S/c1-26-11-17-32(33-19-21-50-38(33)23-44-39(46)18-14-29-12-15-30(16-13-29)41(47)42-4)28(3)35(26)25-49-36-10-7-9-34-37(22-27(2)45-40(34)36)48-24-31-8-5-6-20-43-31/h5-22H,23-25H2,1-4H3,(H,42,47)(H,44,46)/b18-14+
• InChIKey: YXERQXCNOAEKIM-NBVRZTHBSA-N
• XLogP: 8.13
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
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-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 23292022) is 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2C)cc1.

What is the InChIKey of 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The InChIKey is YXERQXCNOAEKIM-NBVRZTHBSA-N. The full InChI is InChI=1S/C41H38N4O4S/c1-26-11-17-32(33-19-21-50-38(33)23-44-39(46)18-14-29-12-15-30(16-13-29)41(47)42-4)28(3)35(26)25-49-36-10-7-9-34-37(22-27(2)45-40(34)36)48-24-31-8-5-6-20-43-31/h5-22H,23-25H2,1-4H3,(H,42,47)(H,44,46)/b18-14+.

What are the key properties of 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 682.85 g/mol, XLogP of 8.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 23292022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).