7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H28N6O6 — CID 3200553

About 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3200553) has the molecular formula C28H28N6O6 and a molecular weight of 544.57 g/mol. Its IUPAC name is 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3200553
• Molecular Formula: C28H28N6O6
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.21
• IUPAC Name: 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccco2)cc1OC
• InChI: InChI=1S/C28H28N6O6/c1-36-23-6-5-18(10-24(23)37-2)7-8-33(16-27-30-31-32-34(27)15-21-4-3-9-38-21)14-20-11-19-12-25-26(40-17-39-25)13-22(19)29-28(20)35/h3-6,9-13H,7-8,14-17H2,1-2H3,(H,29,35)
• InChIKey: HTQQFPXGUIYQDJ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 129.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The IUPAC name of 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3200553) is 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

What is the SMILES notation for 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The canonical SMILES for 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccco2)cc1OC.

What is the InChIKey of 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The InChIKey is HTQQFPXGUIYQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6/c1-36-23-6-5-18(10-24(23)37-2)7-8-33(16-27-30-31-32-34(27)15-21-4-3-9-38-21)14-20-11-19-12-25-26(40-17-39-25)13-22(19)29-28(20)35/h3-6,9-13H,7-8,14-17H2,1-2H3,(H,29,35).

What are the key properties of 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 544.57 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3200553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).