6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

C21H27N6O3+ — CID 6970790

About 6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (PubChem CID 6970790) has the molecular formula C21H27N6O3+ and a molecular weight of 411.49 g/mol. Its IUPAC name is 6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
• PubChem CID: 6970790
• Molecular Formula: C21H27N6O3+
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.21
• IUPAC Name: 6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
• SMILES: COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCC3)cc2c1
• InChI: InChI=1S/C21H26N6O3/c1-29-15-6-7-18-14(11-15)12-17(21(28)22-18)19(26-8-2-3-9-26)20-23-24-25-27(20)13-16-5-4-10-30-16/h6-7,11-12,16,19H,2-5,8-10,13H2,1H3,(H,22,28)/p+1/t16-,19+/m1/s1
• InChIKey: OCKBCBSMCYSFDU-APWZRJJASA-O
• XLogP: 0.47
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (CID 6970790) is 6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.

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

The canonical SMILES for 6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCC3)cc2c1.

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

The InChIKey is OCKBCBSMCYSFDU-APWZRJJASA-O. The full InChI is InChI=1S/C21H26N6O3/c1-29-15-6-7-18-14(11-15)12-17(21(28)22-18)19(26-8-2-3-9-26)20-23-24-25-27(20)13-16-5-4-10-30-16/h6-7,11-12,16,19H,2-5,8-10,13H2,1H3,(H,22,28)/p+1/t16-,19+/m1/s1.

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

6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one has a molecular weight of 411.49 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 6970790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).