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

C23H28N6O4 — CID 6551268

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

7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 6551268) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 6551268
• Molecular Formula: C23H28N6O4
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.22
• IUPAC Name: 7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCC(O)CC1)OCO3
• InChI: InChI=1S/C23H28N6O4/c30-16-6-8-28(9-7-16)21(22-25-26-27-29(22)15-4-2-1-3-5-15)17-10-14-11-19-20(33-13-32-19)12-18(14)24-23(17)31/h10-12,15-16,21,30H,1-9,13H2,(H,24,31)/t21-/m0/s1
• InChIKey: XHPBXDFBUGRBLK-NRFANRHFSA-N
• XLogP: 2.29
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 6551268) is 7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCC(O)CC1)OCO3.

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

The InChIKey is XHPBXDFBUGRBLK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N6O4/c30-16-6-8-28(9-7-16)21(22-25-26-27-29(22)15-4-2-1-3-5-15)17-10-14-11-19-20(33-13-32-19)12-18(14)24-23(17)31/h10-12,15-16,21,30H,1-9,13H2,(H,24,31)/t21-/m0/s1.

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

7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 452.52 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 6551268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).