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

C24H25N7O5 — CID 1464382

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

ethyl 2-[5-[[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]tetrazol-1-yl]acetate (PubChem CID 1464382) has the molecular formula C24H25N7O5 and a molecular weight of 491.51 g/mol. Its IUPAC name is ethyl 2-[5-[[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
• PubChem CID: 1464382
• Molecular Formula: C24H25N7O5
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.19
• IUPAC Name: ethyl 2-[5-[[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nnnc1CN(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C24H25N7O5/c1-2-34-23(32)15-31-22(27-28-29-31)14-30(12-16-4-3-5-25-11-16)13-18-8-17-9-20-21(36-7-6-35-20)10-19(17)26-24(18)33/h3-5,8-11H,2,6-7,12-15H2,1H3,(H,26,33)
• InChIKey: RRQUDAQRIRCDSK-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 137.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[5-[[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]tetrazol-1-yl]acetate (CID 1464382) is ethyl 2-[5-[[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]tetrazol-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-[[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

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

The InChIKey is RRQUDAQRIRCDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5/c1-2-34-23(32)15-31-22(27-28-29-31)14-30(12-16-4-3-5-25-11-16)13-18-8-17-9-20-21(36-7-6-35-20)10-19(17)26-24(18)33/h3-5,8-11H,2,6-7,12-15H2,1H3,(H,26,33).

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

ethyl 2-[5-[[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]tetrazol-1-yl]acetate has a molecular weight of 491.51 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1464382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).