3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C30H35N7O4 — CID 3176937

About 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3176937) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 3176937
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2cc(C(c3nnnn3CC3CCCO3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C30H35N7O4/c1-19-12-20(2)23-15-24(30(38)31-25(23)13-19)28(29-32-33-34-37(29)17-22-4-3-11-39-22)36-9-7-35(8-10-36)16-21-5-6-26-27(14-21)41-18-40-26/h5-6,12-15,22,28H,3-4,7-11,16-18H2,1-2H3,(H,31,38)
• InChIKey: NWOQGZKNKVUCJQ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3176937) is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(C(c3nnnn3CC3CCCO3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is NWOQGZKNKVUCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-19-12-20(2)23-15-24(30(38)31-25(23)13-19)28(29-32-33-34-37(29)17-22-4-3-11-39-22)36-9-7-35(8-10-36)16-21-5-6-26-27(14-21)41-18-40-26/h5-6,12-15,22,28H,3-4,7-11,16-18H2,1-2H3,(H,31,38).

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 557.66 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3176937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).