4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide

C39H41N5O4 — CID 19603346

About 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide

4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 19603346) has the molecular formula C39H41N5O4 and a molecular weight of 643.79 g/mol. Its IUPAC name is 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 19603346
• Molecular Formula: C39H41N5O4
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.32
• IUPAC Name: 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)CCc4ccc(C(=O)NCc5ccccn5)cc4)c3C)c2n1
• InChI: InChI=1S/C39H41N5O4/c1-25-12-18-34(28(4)33(25)24-48-35-11-8-10-32-26(2)21-27(3)43-38(32)35)44(5)37(46)23-41-36(45)19-15-29-13-16-30(17-14-29)39(47)42-22-31-9-6-7-20-40-31/h6-14,16-18,20-21H,15,19,22-24H2,1-5H3,(H,41,45)(H,42,47)
• InChIKey: UECXCMCSVBYEBE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide (CID 19603346) is 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)CCc4ccc(C(=O)NCc5ccccn5)cc4)c3C)c2n1.

What is the InChIKey of 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is UECXCMCSVBYEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O4/c1-25-12-18-34(28(4)33(25)24-48-35-11-8-10-32-26(2)21-27(3)43-38(32)35)44(5)37(46)23-41-36(45)19-15-29-13-16-30(17-14-29)39(47)42-22-31-9-6-7-20-40-31/h6-14,16-18,20-21H,15,19,22-24H2,1-5H3,(H,41,45)(H,42,47).

What are the key properties of 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?

4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 643.79 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 19603346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).