6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

C20H27N6O3+ — CID 7273011

About 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (PubChem CID 7273011) has the molecular formula C20H27N6O3+ and a molecular weight of 399.48 g/mol. Its IUPAC name is 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
• PubChem CID: 7273011
• Molecular Formula: C20H27N6O3+
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.21
• IUPAC Name: 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)[NH+]3CCCC3)cc2c1
• InChI: InChI=1S/C20H26N6O3/c1-3-29-15-6-7-17-14(12-15)13-16(20(27)21-17)18(25-8-4-5-9-25)19-22-23-24-26(19)10-11-28-2/h6-7,12-13,18H,3-5,8-11H2,1-2H3,(H,21,27)/p+1/t18-/m0/s1
• InChIKey: YUXCOINHQQSSSN-SFHVURJKSA-O
• XLogP: 0.33
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?

The IUPAC name of 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (CID 7273011) is 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?

The canonical SMILES for 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)[NH+]3CCCC3)cc2c1.

What is the InChIKey of 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?

The InChIKey is YUXCOINHQQSSSN-SFHVURJKSA-O. The full InChI is InChI=1S/C20H26N6O3/c1-3-29-15-6-7-17-14(12-15)13-16(20(27)21-17)18(25-8-4-5-9-25)19-22-23-24-26(19)10-11-28-2/h6-7,12-13,18H,3-5,8-11H2,1-2H3,(H,21,27)/p+1/t18-/m0/s1.

What are the key properties of 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?

6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one has a molecular weight of 399.48 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 7273011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).