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

C30H36N6O4 — CID 1160416

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

3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1160416) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 1160416
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: COc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C30H36N6O4/c1-38-26-17-22-16-24(30(37)31-25(22)18-27(26)39-2)28(29-32-33-34-36(29)19-23-9-6-14-40-23)35-12-10-21(11-13-35)15-20-7-4-3-5-8-20/h3-5,7-8,16-18,21,23,28H,6,9-15,19H2,1-2H3,(H,31,37)/t23-,28-/m0/s1
• InChIKey: FFKATKBWXIOCFD-FIPFOOKPSA-N
• XLogP: 3.75
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1160416) is 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC.

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

The InChIKey is FFKATKBWXIOCFD-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-38-26-17-22-16-24(30(37)31-25(22)18-27(26)39-2)28(29-32-33-34-36(29)19-23-9-6-14-40-23)35-12-10-21(11-13-35)15-20-7-4-3-5-8-20/h3-5,7-8,16-18,21,23,28H,6,9-15,19H2,1-2H3,(H,31,37)/t23-,28-/m0/s1.

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

3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 544.66 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).