7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one

C23H33N7O — CID 1158199

About 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one

7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 1158199) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
• PubChem CID: 1158199
• Molecular Formula: C23H33N7O
• Molecular Weight: 423.57 g/mol
• Exact Mass: 423.27
• IUPAC Name: 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(C)CC1
• InChI: InChI=1S/C23H33N7O/c1-7-23(4,5)30-21(25-26-27-30)20(29-12-10-28(6)11-13-29)18-14-17-9-8-15(2)16(3)19(17)24-22(18)31/h8-9,14,20H,7,10-13H2,1-6H3,(H,24,31)/t20-/m0/s1
• InChIKey: SNNXPXQVGSXKTE-FQEVSTJZSA-N
• XLogP: 2.61
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.57
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?

The IUPAC name of 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one (CID 1158199) is 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one.

What is the SMILES notation for 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?

The canonical SMILES for 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(C)CC1.

What is the InChIKey of 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?

The InChIKey is SNNXPXQVGSXKTE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N7O/c1-7-23(4,5)30-21(25-26-27-30)20(29-12-10-28(6)11-13-29)18-14-17-9-8-15(2)16(3)19(17)24-22(18)31/h8-9,14,20H,7,10-13H2,1-6H3,(H,24,31)/t20-/m0/s1.

What are the key properties of 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?

7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 423.57 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1158199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).