ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate

C25H26N6O6 — CID 1171668

About ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate (PubChem CID 1171668) has the molecular formula C25H26N6O6 and a molecular weight of 506.52 g/mol. Its IUPAC name is ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
• PubChem CID: 1171668
• Molecular Formula: C25H26N6O6
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.19
• IUPAC Name: ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C25H26N6O6/c1-3-35-24(32)14-31-23(27-28-29-31)13-30(11-16-4-7-21-22(8-16)37-15-36-21)12-18-9-17-10-19(34-2)5-6-20(17)26-25(18)33/h4-10H,3,11-15H2,1-2H3,(H,26,33)
• InChIKey: FAPBTPZVDUUPCQ-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 133.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate (CID 1171668) is ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O.

What is the InChIKey of ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?

The InChIKey is FAPBTPZVDUUPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O6/c1-3-35-24(32)14-31-23(27-28-29-31)13-30(11-16-4-7-21-22(8-16)37-15-36-21)12-18-9-17-10-19(34-2)5-6-20(17)26-25(18)33/h4-10H,3,11-15H2,1-2H3,(H,26,33).

What are the key properties of ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?

ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate has a molecular weight of 506.52 g/mol, XLogP of 2.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1171668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).