3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C30H36N6O2 — CID 1149015

About 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1149015) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1149015
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)cc12
• InChI: InChI=1S/C30H36N6O2/c1-20-10-11-21(2)27-25(20)18-26(30(37)31-27)28(29-32-33-34-36(29)19-24-9-6-16-38-24)35-14-12-23(13-15-35)17-22-7-4-3-5-8-22/h3-5,7-8,10-11,18,23-24,28H,6,9,12-17,19H2,1-2H3,(H,31,37)/t24-,28-/m0/s1
• InChIKey: ZTMHTHOBXIGEBE-CUBQBAPOSA-N
• XLogP: 4.35
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1149015) is 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-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]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)cc12.

What is the InChIKey of 3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is ZTMHTHOBXIGEBE-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-20-10-11-21(2)27-25(20)18-26(30(37)31-27)28(29-32-33-34-36(29)19-24-9-6-16-38-24)35-14-12-23(13-15-35)17-22-7-4-3-5-8-22/h3-5,7-8,10-11,18,23-24,28H,6,9,12-17,19H2,1-2H3,(H,31,37)/t24-,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]-5,8-dimethyl-1H-quinolin-2-one?

3-[(S)-(4-benzylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 512.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1149015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).