6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one

C25H29N6O3+ — CID 6971640

About 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one

6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one (PubChem CID 6971640) has the molecular formula C25H29N6O3+ and a molecular weight of 461.55 g/mol. Its IUPAC name is 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one
• PubChem CID: 6971640
• Molecular Formula: C25H29N6O3+
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.23
• IUPAC Name: 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)[NH+]3CCOCC3)cc2c1
• InChI: InChI=1S/C25H28N6O3/c1-3-17-6-9-22-19(14-17)15-21(25(32)26-22)23(30-10-12-34-13-11-30)24-27-28-29-31(24)16-18-4-7-20(33-2)8-5-18/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,26,32)/p+1/t23-/m0/s1
• InChIKey: GSSPIOYHYRCPDB-QHCPKHFHSA-O
• XLogP: 1.14
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one?

The IUPAC name of 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one (CID 6971640) is 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one?

The canonical SMILES for 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)[NH+]3CCOCC3)cc2c1.

What is the InChIKey of 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one?

The InChIKey is GSSPIOYHYRCPDB-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H28N6O3/c1-3-17-6-9-22-19(14-17)15-21(25(32)26-22)23(30-10-12-34-13-11-30)24-27-28-29-31(24)16-18-4-7-20(33-2)8-5-18/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,26,32)/p+1/t23-/m0/s1.

What are the key properties of 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one?

6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one has a molecular weight of 461.55 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 6971640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).