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

C29H35N7O2 — CID 1149079

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

3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1149079) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1149079
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-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)N3CCN(Cc4ccccc4)CC3)cc12
• InChI: InChI=1S/C29H35N7O2/c1-20-10-11-21(2)26-24(20)17-25(29(37)30-26)27(28-31-32-33-36(28)19-23-9-6-16-38-23)35-14-12-34(13-15-35)18-22-7-4-3-5-8-22/h3-5,7-8,10-11,17,23,27H,6,9,12-16,18-19H2,1-2H3,(H,30,37)/t23-,27+/m1/s1
• InChIKey: TWBVXOPNOQJURS-KCWPFWIISA-N
• XLogP: 3.22
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1149079) is 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-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)N3CCN(Cc4ccccc4)CC3)cc12.

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

The InChIKey is TWBVXOPNOQJURS-KCWPFWIISA-N. The full InChI is InChI=1S/C29H35N7O2/c1-20-10-11-21(2)26-24(20)17-25(29(37)30-26)27(28-31-32-33-36(28)19-23-9-6-16-38-23)35-14-12-34(13-15-35)18-22-7-4-3-5-8-22/h3-5,7-8,10-11,17,23,27H,6,9,12-16,18-19H2,1-2H3,(H,30,37)/t23-,27+/m1/s1.

What are the key properties of 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 513.65 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1149079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).