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

C28H33N7O4 — CID 3183704

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

7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3183704) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is 7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3183704
• Molecular Formula: C28H33N7O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.26
• IUPAC Name: 7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C28H33N7O4/c1-5-28(2,3)35-26(30-31-32-35)25(34-12-10-33(11-13-34)19-6-8-20(37-4)9-7-19)21-14-18-15-23-24(39-17-38-23)16-22(18)29-27(21)36/h6-9,14-16,25H,5,10-13,17H2,1-4H3,(H,29,36)
• InChIKey: SOBIEXJHSDWVPP-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3183704) is 7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(OC)cc2)CC1.

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

The InChIKey is SOBIEXJHSDWVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-5-28(2,3)35-26(30-31-32-35)25(34-12-10-33(11-13-34)19-6-8-20(37-4)9-7-19)21-14-18-15-23-24(39-17-38-23)16-22(18)29-27(21)36/h6-9,14-16,25H,5,10-13,17H2,1-4H3,(H,29,36).

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

7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 531.62 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3183704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).