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

C31H32Cl2N4O5 — CID 53322078

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

(5R,6S)-3-[7-[[4-(cyanomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid dichloride (PubChem CID 53322078) has the molecular formula C31H32Cl2N4O5 and a molecular weight of 611.53 g/mol. Its IUPAC name is (5R,6S)-3-[7-[[4-(cyanomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid dichloride.

Molecular Properties

• Compound Name: (5R,6S)-3-[7-[[4-(cyanomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid dichloride
• PubChem CID: 53322078
• Molecular Formula: C31H32Cl2N4O5
• Molecular Weight: 611.53 g/mol
• Exact Mass: 610.17
• IUPAC Name: (5R,6S)-3-[7-[[4-(cyanomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid dichloride
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC#N)(CC5)CC6)cc3C4=O)C[C@H]12.[Cl-].[Cl-]
• InChI: InChI=1S/C31H31N4O5.2ClH/c1-18(36)27-26-16-23(28(31(39)40)33(26)30(27)38)20-3-5-22-24(15-20)21-4-2-19(14-25(21)29(22)37)17-35-11-8-34(7-6-32,9-12-35)10-13-35;;/h2-5,14-15,18,26-27,36H,7-13,16-17H2,1H3;2*1H/q+1;;/p-1/t18-,26-,27-,34?,35?;;/m1../s1
• InChIKey: HPPCVXDIASKGJJ-HSTZIIPISA-M
• XLogP: -4.00
• TPSA: 118.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.53
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-3-[7-[[4-(cyanomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid dichloride (CID 53322078) is (5R,6S)-3-[7-[[4-(cyanomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid dichloride.

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

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

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

The InChIKey is HPPCVXDIASKGJJ-HSTZIIPISA-M. The full InChI is InChI=1S/C31H31N4O5.2ClH/c1-18(36)27-26-16-23(28(31(39)40)33(26)30(27)38)20-3-5-22-24(15-20)21-4-2-19(14-25(21)29(22)37)17-35-11-8-34(7-6-32,9-12-35)10-13-35;;/h2-5,14-15,18,26-27,36H,7-13,16-17H2,1H3;2*1H/q+1;;/p-1/t18-,26-,27-,34?,35?;;/m1../s1.

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

(5R,6S)-3-[7-[[4-(cyanomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid dichloride has a molecular weight of 611.53 g/mol, XLogP of -4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[7-[[4-(cyanomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid dichloride is sourced from PubChem (CID 53322078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).