6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one

C22H29N6O3+ — CID 6970601

About 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one

6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 6970601) has the molecular formula C22H29N6O3+ and a molecular weight of 425.51 g/mol. Its IUPAC name is 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
• PubChem CID: 6970601
• Molecular Formula: C22H29N6O3+
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.23
• IUPAC Name: 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCOCC3)cc2c1
• InChI: InChI=1S/C22H28N6O3/c1-14-10-15(2)19-16(11-14)12-18(22(29)23-19)20(27-5-8-30-9-6-27)21-24-25-26-28(21)13-17-4-3-7-31-17/h10-12,17,20H,3-9,13H2,1-2H3,(H,23,29)/p+1/t17-,20+/m1/s1
• InChIKey: JCBJIMXQWKNQIF-XLIONFOSSA-O
• XLogP: 0.31
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The IUPAC name of 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 6970601) is 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The canonical SMILES for 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCOCC3)cc2c1.

What is the InChIKey of 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The InChIKey is JCBJIMXQWKNQIF-XLIONFOSSA-O. The full InChI is InChI=1S/C22H28N6O3/c1-14-10-15(2)19-16(11-14)12-18(22(29)23-19)20(27-5-8-30-9-6-27)21-24-25-26-28(21)13-17-4-3-7-31-17/h10-12,17,20H,3-9,13H2,1-2H3,(H,23,29)/p+1/t17-,20+/m1/s1.

What are the key properties of 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?

6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 425.51 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-3-[(S)-morpholin-4-ium-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 6970601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).