3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C22H31N6O2+ — CID 7130056

About 3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 7130056) has the molecular formula C22H31N6O2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 7130056
• Molecular Formula: C22H31N6O2+
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.25
• IUPAC Name: 3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)[NH+]1CCCCCC1
• InChI: InChI=1S/C22H30N6O2/c1-15-8-9-16(2)19-17(15)14-18(22(29)23-19)20(27-10-6-4-5-7-11-27)21-24-25-26-28(21)12-13-30-3/h8-9,14,20H,4-7,10-13H2,1-3H3,(H,23,29)/p+1
• InChIKey: HDRZTRWTERZYDM-UHFFFAOYSA-O
• XLogP: 1.33
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 7130056) is 3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)[NH+]1CCCCCC1.

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

The InChIKey is HDRZTRWTERZYDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N6O2/c1-15-8-9-16(2)19-17(15)14-18(22(29)23-19)20(27-10-6-4-5-7-11-27)21-24-25-26-28(21)12-13-30-3/h8-9,14,20H,4-7,10-13H2,1-3H3,(H,23,29)/p+1.

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

3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 411.53 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 7130056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).