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

C28H32ClN7O2 — CID 1158407

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

3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1158407) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-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-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 1158407
• Molecular Formula: C28H32ClN7O2
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.23
• IUPAC Name: 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc(Cl)cc1N1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1
• InChI: InChI=1S/C28H32ClN7O2/c1-18-8-9-21(29)16-24(18)34-10-12-35(13-11-34)26(27-31-32-33-36(27)17-22-7-4-14-38-22)23-15-20-6-3-5-19(2)25(20)30-28(23)37/h3,5-6,8-9,15-16,22,26H,4,7,10-14,17H2,1-2H3,(H,30,37)/t22-,26-/m0/s1
• InChIKey: LQJGWQCLBMYNHF-NVQXNPDNSA-N
• XLogP: 3.88
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-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-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 1158407) is 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-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-(5-chloro-2-methylphenyl)piperazin-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-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1ccc(Cl)cc1N1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1.

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

The InChIKey is LQJGWQCLBMYNHF-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-18-8-9-21(29)16-24(18)34-10-12-35(13-11-34)26(27-31-32-33-36(27)17-22-7-4-14-38-22)23-15-20-6-3-5-19(2)25(20)30-28(23)37/h3,5-6,8-9,15-16,22,26H,4,7,10-14,17H2,1-2H3,(H,30,37)/t22-,26-/m0/s1.

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

3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 534.06 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1158407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).