7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C31H31N7O3 — CID 3183603

About 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3183603) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3183603
• Molecular Formula: C31H31N7O3
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.25
• IUPAC Name: 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: Cc1cccc(N2CCN(C(c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3Cc3ccccc3)CC2)c1C
• InChI: InChI=1S/C31H31N7O3/c1-20-7-6-10-26(21(20)2)36-11-13-37(14-12-36)29(30-33-34-35-38(30)18-22-8-4-3-5-9-22)24-15-23-16-27-28(41-19-40-27)17-25(23)32-31(24)39/h3-10,15-17,29H,11-14,18-19H2,1-2H3,(H,32,39)
• InChIKey: RTSNDCOLOXVLPE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The IUPAC name of 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3183603) is 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

What is the SMILES notation for 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The canonical SMILES for 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is Cc1cccc(N2CCN(C(c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3Cc3ccccc3)CC2)c1C.

What is the InChIKey of 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The InChIKey is RTSNDCOLOXVLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-20-7-6-10-26(21(20)2)36-11-13-37(14-12-36)29(30-33-34-35-38(30)18-22-8-4-3-5-9-22)24-15-23-16-27-28(41-19-40-27)17-25(23)32-31(24)39/h3-10,15-17,29H,11-14,18-19H2,1-2H3,(H,32,39).

What are the key properties of 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 549.64 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3183603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).