N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide

C29H39FN5O4+ — CID 123759775

About N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide

N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide (PubChem CID 123759775) has the molecular formula C29H39FN5O4+ and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide
• PubChem CID: 123759775
• Molecular Formula: C29H39FN5O4+
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.30
• IUPAC Name: N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide
• SMILES: CCc1ccc(F)c(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3C2=C[N+](C)(C)C(=O)C=C2)C(C)C)c1
• InChI: InChI=1S/C29H38FN5O4/c1-7-20-8-10-23(30)22(16-20)26(37)31-25(19(2)3)27(38)33-14-12-29(13-15-33)28(39)32(4)18-34(29)21-9-11-24(36)35(5,6)17-21/h8-11,16-17,19,25H,7,12-15,18H2,1-6H3/p+1
• InChIKey: QGYDEJBLHLPBHL-UHFFFAOYSA-O
• XLogP: 2.25
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide?

The IUPAC name of N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide (CID 123759775) is N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide.

What is the SMILES notation for N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide?

The canonical SMILES for N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide is CCc1ccc(F)c(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3C2=C[N+](C)(C)C(=O)C=C2)C(C)C)c1.

What is the InChIKey of N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide?

The InChIKey is QGYDEJBLHLPBHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38FN5O4/c1-7-20-8-10-23(30)22(16-20)26(37)31-25(19(2)3)27(38)33-14-12-29(13-15-33)28(39)32(4)18-34(29)21-9-11-24(36)35(5,6)17-21/h8-11,16-17,19,25H,7,12-15,18H2,1-6H3/p+1.

What are the key properties of N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide?

N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide has a molecular weight of 540.66 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(1,1-dimethyl-6-oxopyridin-1-ium-3-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide is sourced from PubChem (CID 123759775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).