ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate

C26H28N6O6 — CID 1464384

About ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate (PubChem CID 1464384) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
• PubChem CID: 1464384
• Molecular Formula: C26H28N6O6
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.21
• IUPAC Name: ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C26H28N6O6/c1-3-36-25(33)16-32-24(28-29-30-32)15-31(13-17-4-6-20(35-2)7-5-17)14-19-10-18-11-22-23(38-9-8-37-22)12-21(18)27-26(19)34/h4-7,10-12H,3,8-9,13-16H2,1-2H3,(H,27,34)
• InChIKey: LIHWGEBOARVXBP-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 133.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate (CID 1464384) is ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

What is the InChIKey of ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?

The InChIKey is LIHWGEBOARVXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-3-36-25(33)16-32-24(28-29-30-32)15-31(13-17-4-6-20(35-2)7-5-17)14-19-10-18-11-22-23(38-9-8-37-22)12-21(18)27-26(19)34/h4-7,10-12H,3,8-9,13-16H2,1-2H3,(H,27,34).

What are the key properties of ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?

ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate has a molecular weight of 520.55 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1464384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).