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

C28H31N7O4 — CID 3183606

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

7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3183606) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3183606
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: 7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCN(c2ccc(O)cc2)CC1)OCO3
• InChI: InChI=1S/C28H31N7O4/c36-21-8-6-19(7-9-21)33-10-12-34(13-11-33)26(27-30-31-32-35(27)20-4-2-1-3-5-20)22-14-18-15-24-25(39-17-38-24)16-23(18)29-28(22)37/h6-9,14-16,20,26,36H,1-5,10-13,17H2,(H,29,37)
• InChIKey: FJEURXAQWDITKO-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 121.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3183606) is 7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCN(c2ccc(O)cc2)CC1)OCO3.

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

The InChIKey is FJEURXAQWDITKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c36-21-8-6-19(7-9-21)33-10-12-34(13-11-33)26(27-30-31-32-35(27)20-4-2-1-3-5-20)22-14-18-15-24-25(39-17-38-24)16-23(18)29-28(22)37/h6-9,14-16,20,26,36H,1-5,10-13,17H2,(H,29,37).

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

7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 529.60 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3183606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).