3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

C27H26N6O4 — CID 646473

About 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 646473) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 646473
• Molecular Formula: C27H26N6O4
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.20
• IUPAC Name: 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc12
• InChI: InChI=1S/C27H26N6O4/c1-17-5-6-18(2)26-22(17)11-20(27(34)28-26)13-32(12-19-7-8-23-24(10-19)37-16-36-23)15-25-29-30-31-33(25)14-21-4-3-9-35-21/h3-11H,12-16H2,1-2H3,(H,28,34)
• InChIKey: OBBWDBGYKFXPBC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 646473) is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc12.

What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is OBBWDBGYKFXPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-17-5-6-18(2)26-22(17)11-20(27(34)28-26)13-32(12-19-7-8-23-24(10-19)37-16-36-23)15-25-29-30-31-33(25)14-21-4-3-9-35-21/h3-11H,12-16H2,1-2H3,(H,28,34).

What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 498.54 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 646473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).