methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

C21H23N5O2 — CID 102035114

About methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (PubChem CID 102035114) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
• PubChem CID: 102035114
• Molecular Formula: C21H23N5O2
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.19
• IUPAC Name: methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
• SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1c(N=[N+]=[N-])cccc14)[C@@H]32
• InChI: InChI=1S/C21H23N5O2/c1-3-20-8-5-10-26-11-9-21(19(20)26)14-6-4-7-15(24-25-22)16(14)23-17(21)13(12-20)18(27)28-2/h4-8,19,23H,3,9-12H2,1-2H3/t19-,20-,21-/m0/s1
• InChIKey: AQXOHBDMBHRRKE-ACRUOGEOSA-N
• XLogP: 4.16
• TPSA: 90.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?

The IUPAC name of methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (CID 102035114) is methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.

What is the SMILES notation for methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?

The canonical SMILES for methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1c(N=[N+]=[N-])cccc14)[C@@H]32.

What is the InChIKey of methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?

The InChIKey is AQXOHBDMBHRRKE-ACRUOGEOSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-20-8-5-10-26-11-9-21(19(20)26)14-6-4-7-15(24-25-22)16(14)23-17(21)13(12-20)18(27)28-2/h4-8,19,23H,3,9-12H2,1-2H3/t19-,20-,21-/m0/s1.

What are the key properties of methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?

methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 102035114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).