ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate

C28H32N6O5 — CID 3200984

About ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate

ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate (PubChem CID 3200984) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
• PubChem CID: 3200984
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nnnc1C(CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O
• InChI: InChI=1S/C28H32N6O5/c1-5-22(27-30-31-32-34(27)15-25(35)37-6-2)33(13-19-7-8-23-24(11-19)39-16-38-23)14-21-12-20-10-17(3)9-18(4)26(20)29-28(21)36/h7-12,22H,5-6,13-16H2,1-4H3,(H,29,36)
• InChIKey: CPHQLDXPHMZCJR-UHFFFAOYSA-N
• XLogP: 3.58
• 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	532.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate (CID 3200984) is ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O.

What is the InChIKey of ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The InChIKey is CPHQLDXPHMZCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-5-22(27-30-31-32-34(27)15-25(35)37-6-2)33(13-19-7-8-23-24(11-19)39-16-38-23)14-21-12-20-10-17(3)9-18(4)26(20)29-28(21)36/h7-12,22H,5-6,13-16H2,1-4H3,(H,29,36).

What are the key properties of ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate has a molecular weight of 532.60 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 3200984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).