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

C28H33N7O2 — CID 1145223

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

3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1145223) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 1145223
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12
• InChI: InChI=1S/C28H33N7O2/c1-20-7-5-10-22-17-24(28(36)29-25(20)22)26(27-30-31-32-35(27)19-23-11-6-16-37-23)34-14-12-33(13-15-34)18-21-8-3-2-4-9-21/h2-5,7-10,17,23,26H,6,11-16,18-19H2,1H3,(H,29,36)/t23-,26-/m0/s1
• InChIKey: OZUPEJOCVUQPRO-OZXSUGGESA-N
• XLogP: 2.91
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	2.91
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-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 1145223) is 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12.

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

The InChIKey is OZUPEJOCVUQPRO-OZXSUGGESA-N. The full InChI is InChI=1S/C28H33N7O2/c1-20-7-5-10-22-17-24(28(36)29-25(20)22)26(27-30-31-32-35(27)19-23-11-6-16-37-23)34-14-12-33(13-15-34)18-21-8-3-2-4-9-21/h2-5,7-10,17,23,26H,6,11-16,18-19H2,1H3,(H,29,36)/t23-,26-/m0/s1.

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

3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 499.62 g/mol, XLogP of 2.91, 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-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1145223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).