ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate

C29H34N6O5 — CID 3204347

About ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate

ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate (PubChem CID 3204347) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
• PubChem CID: 3204347
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nnnc1C(C(C)C)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C29H34N6O5/c1-5-38-26(36)16-35-28(31-32-33-35)27(18(2)3)34(11-10-20-9-7-6-8-19(20)4)15-22-12-21-13-24-25(40-17-39-24)14-23(21)30-29(22)37/h6-9,12-14,18,27H,5,10-11,15-17H2,1-4H3,(H,30,37)
• InChIKey: DREMYMHGXSWOSF-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 124.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate (CID 3204347) is ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(C(C)C)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

What is the InChIKey of ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The InChIKey is DREMYMHGXSWOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-5-38-26(36)16-35-28(31-32-33-35)27(18(2)3)34(11-10-20-9-7-6-8-19(20)4)15-22-12-21-13-24-25(40-17-39-24)14-23(21)30-29(22)37/h6-9,12-14,18,27H,5,10-11,15-17H2,1-4H3,(H,30,37).

What are the key properties of ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate has a molecular weight of 546.63 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 3204347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).