3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one

C20H27N6O3+ — CID 7129975

About 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 7129975) has the molecular formula C20H27N6O3+ and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 7129975
• Molecular Formula: C20H27N6O3+
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.21
• IUPAC Name: 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)[NH+]1CCOCC1
• InChI: InChI=1S/C20H26N6O3/c1-13-4-5-15-12-16(20(27)21-17(15)14(13)2)18(25-6-10-29-11-7-25)19-22-23-24-26(19)8-9-28-3/h4-5,12,18H,6-11H2,1-3H3,(H,21,27)/p+1/t18-/m0/s1
• InChIKey: JGULAWQANBVKQJ-SFHVURJKSA-O
• XLogP: -0.22
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one (CID 7129975) is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)[NH+]1CCOCC1.

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

The InChIKey is JGULAWQANBVKQJ-SFHVURJKSA-O. The full InChI is InChI=1S/C20H26N6O3/c1-13-4-5-15-12-16(20(27)21-17(15)14(13)2)18(25-6-10-29-11-7-25)19-22-23-24-26(19)8-9-28-3/h4-5,12,18H,6-11H2,1-3H3,(H,21,27)/p+1/t18-/m0/s1.

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

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 399.48 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 7129975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).