7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C29H32N6O4 — CID 1160862

About 7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1160862) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 1160862
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCC(Cc2ccccc2)CC1)OCO3
• InChI: InChI=1S/C29H32N6O4/c36-29-23(14-21-15-25-26(39-18-38-25)16-24(21)30-29)27(28-31-32-33-35(28)17-22-7-4-12-37-22)34-10-8-20(9-11-34)13-19-5-2-1-3-6-19/h1-3,5-6,14-16,20,22,27H,4,7-13,17-18H2,(H,30,36)/t22-,27-/m1/s1
• InChIKey: MTZPTCWMPALSRV-AJTFRIOCSA-N
• XLogP: 3.47
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1160862) is 7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCC(Cc2ccccc2)CC1)OCO3.

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

The InChIKey is MTZPTCWMPALSRV-AJTFRIOCSA-N. The full InChI is InChI=1S/C29H32N6O4/c36-29-23(14-21-15-25-26(39-18-38-25)16-24(21)30-29)27(28-31-32-33-35(28)17-22-7-4-12-37-22)34-10-8-20(9-11-34)13-19-5-2-1-3-6-19/h1-3,5-6,14-16,20,22,27H,4,7-13,17-18H2,(H,30,36)/t22-,27-/m1/s1.

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

7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 528.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1160862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).