methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate

C21H21N3O5 — CID 131664759

About methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate

methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate (PubChem CID 131664759) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate
• PubChem CID: 131664759
• Molecular Formula: C21H21N3O5
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.15
• IUPAC Name: methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3C[C@H](Cn4c3cccc4=O)[C@@H]12
• InChI: InChI=1S/C21H21N3O5/c1-29-21(26)16-9-12-8-15(24(27)28)5-6-18(12)23-10-13-7-14(20(16)23)11-22-17(13)3-2-4-19(22)25/h2-6,8,13-14,16,20H,7,9-11H2,1H3/t13?,14-,16-,20+/m1/s1
• InChIKey: KHRSDZOKKQCASB-VDVGFNSNSA-N
• XLogP: 2.09
• TPSA: 94.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate?

The IUPAC name of methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate (CID 131664759) is methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate.

What is the SMILES notation for methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate?

The canonical SMILES for methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate is COC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3C[C@H](Cn4c3cccc4=O)[C@@H]12.

What is the InChIKey of methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate?

The InChIKey is KHRSDZOKKQCASB-VDVGFNSNSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-29-21(26)16-9-12-8-15(24(27)28)5-6-18(12)23-10-13-7-14(20(16)23)11-22-17(13)3-2-4-19(22)25/h2-6,8,13-14,16,20H,7,9-11H2,1H3/t13?,14-,16-,20+/m1/s1.

What are the key properties of methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate?

methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate is sourced from PubChem (CID 131664759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).