(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C30H32N3O5+ — CID 177410448

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 177410448) has the molecular formula C30H32N3O5+ and a molecular weight of 514.60 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 177410448
• Molecular Formula: C30H32N3O5+
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.23
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](C)(CC5)CC6)cc3C4=O)C[C@H]12
• InChI: InChI=1S/C30H32N3O5/c1-17(34)26-25-15-22(27(30(37)38)31(25)29(26)36)19-4-6-21-23(14-19)20-5-3-18(13-24(20)28(21)35)16-33-10-7-32(2,8-11-33)9-12-33/h3-6,13-14,17,25-26,34H,7-12,15-16H2,1-2H3/q+1/t17-,25-,26-,32?,33?/m1/s1
• InChIKey: SQSFYEHAIKKKBD-HWACVSFDSA-N
• XLogP: 0.76
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	0.76
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 (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 177410448) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](C)(CC5)CC6)cc3C4=O)C[C@H]12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SQSFYEHAIKKKBD-HWACVSFDSA-N. The full InChI is InChI=1S/C30H32N3O5/c1-17(34)26-25-15-22(27(30(37)38)31(25)29(26)36)19-4-6-21-23(14-19)20-5-3-18(13-24(20)28(21)35)16-33-10-7-32(2,8-11-33)9-12-33/h3-6,13-14,17,25-26,34H,7-12,15-16H2,1-2H3/q+1/t17-,25-,26-,32?,33?/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 177410448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).