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

C27H29FN6O5 — CID 1438138

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

ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate (PubChem CID 1438138) has the molecular formula C27H29FN6O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate
• PubChem CID: 1438138
• Molecular Formula: C27H29FN6O5
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.22
• IUPAC Name: ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C27H29FN6O5/c1-4-37-24(35)14-34-26(30-31-32-34)25(16(2)3)33(12-17-5-7-20(28)8-6-17)13-19-9-18-10-22-23(39-15-38-22)11-21(18)29-27(19)36/h5-11,16,25H,4,12-15H2,1-3H3,(H,29,36)/t25-/m0/s1
• InChIKey: WEZWNZYCUSJQGA-VWLOTQADSA-N
• XLogP: 3.35
• TPSA: 124.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate (CID 1438138) is ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

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

The InChIKey is WEZWNZYCUSJQGA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29FN6O5/c1-4-37-24(35)14-34-26(30-31-32-34)25(16(2)3)33(12-17-5-7-20(28)8-6-17)13-19-9-18-10-22-23(39-15-38-22)11-21(18)29-27(19)36/h5-11,16,25H,4,12-15H2,1-3H3,(H,29,36)/t25-/m0/s1.

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

ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate has a molecular weight of 536.56 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1438138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).