3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

C26H28N6O5 — CID 3186321

About 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3186321) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 3186321
• Molecular Formula: C26H28N6O5
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.21
• IUPAC Name: 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1
• InChI: InChI=1S/C26H28N6O5/c1-34-20-6-5-18-10-19(26(33)27-22(18)11-20)13-31(12-17-4-7-23-24(9-17)37-16-36-23)15-25-28-29-30-32(25)14-21-3-2-8-35-21/h4-7,9-11,21H,2-3,8,12-16H2,1H3,(H,27,33)
• InChIKey: IZEDQCPWSJBBGC-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 116.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 3186321) is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is IZEDQCPWSJBBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-34-20-6-5-18-10-19(26(33)27-22(18)11-20)13-31(12-17-4-7-23-24(9-17)37-16-36-23)15-25-28-29-30-32(25)14-21-3-2-8-35-21/h4-7,9-11,21H,2-3,8,12-16H2,1H3,(H,27,33).

What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 504.55 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3186321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).