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

C20H27N7O2 — CID 7272941

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

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 7272941) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 7272941
• Molecular Formula: C20H27N7O2
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.22
• IUPAC Name: 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C)CC1
• InChI: InChI=1S/C20H27N7O2/c1-14-5-4-6-15-13-16(20(28)21-17(14)15)18(26-9-7-25(2)8-10-26)19-22-23-24-27(19)11-12-29-3/h4-6,13,18H,7-12H2,1-3H3,(H,21,28)/t18-/m0/s1
• InChIKey: TVJWFNFERDJQNS-SFHVURJKSA-N
• XLogP: 0.81
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 7272941) is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C)CC1.

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

The InChIKey is TVJWFNFERDJQNS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-14-5-4-6-15-13-16(20(28)21-17(14)15)18(26-9-7-25(2)8-10-26)19-22-23-24-27(19)11-12-29-3/h4-6,13,18H,7-12H2,1-3H3,(H,21,28)/t18-/m0/s1.

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

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 397.48 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 7272941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).