3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C29H28N6O3 — CID 1171333

About 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171333) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1171333
• Molecular Formula: C29H28N6O3
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C29H28N6O3/c1-19-10-23-13-24(29(36)30-25(23)11-20(19)2)16-34(14-22-8-9-26-27(12-22)38-18-37-26)17-28-31-32-33-35(28)15-21-6-4-3-5-7-21/h3-13H,14-18H2,1-2H3,(H,30,36)
• InChIKey: SOLWPJWZURWHIB-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1171333) is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is SOLWPJWZURWHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-19-10-23-13-24(29(36)30-25(23)11-20(19)2)16-34(14-22-8-9-26-27(12-22)38-18-37-26)17-28-31-32-33-35(28)15-21-6-4-3-5-7-21/h3-13H,14-18H2,1-2H3,(H,30,36).

What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 508.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).