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

C21H31N7O2+2 — CID 7129963

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

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 7129963) has the molecular formula C21H31N7O2+2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 7129963
• Molecular Formula: C21H31N7O2+2
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.25
• IUPAC Name: 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)[NH+]1CC[NH+](C)CC1
• InChI: InChI=1S/C21H29N7O2/c1-14-5-6-16-13-17(21(29)22-18(16)15(14)2)19(27-9-7-26(3)8-10-27)20-23-24-25-28(20)11-12-30-4/h5-6,13,19H,7-12H2,1-4H3,(H,22,29)/p+2/t19-/m0/s1
• InChIKey: MJLSQBMXMFUSTJ-IBGZPJMESA-P
• XLogP: -1.72
• TPSA: 94.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 7129963) is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)[NH+]1CC[NH+](C)CC1.

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

The InChIKey is MJLSQBMXMFUSTJ-IBGZPJMESA-P. The full InChI is InChI=1S/C21H29N7O2/c1-14-5-6-16-13-17(21(29)22-18(16)15(14)2)19(27-9-7-26(3)8-10-27)20-23-24-25-28(20)11-12-30-4/h5-6,13,19H,7-12H2,1-4H3,(H,22,29)/p+2/t19-/m0/s1.

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

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 413.53 g/mol, XLogP of -1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 7129963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).