methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate

C26H38N2O3Si — CID 101426924

About methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 101426924) has the molecular formula C26H38N2O3Si and a molecular weight of 454.69 g/mol. Its IUPAC name is methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate
• PubChem CID: 101426924
• Molecular Formula: C26H38N2O3Si
• Molecular Weight: 454.69 g/mol
• Exact Mass: 454.27
• IUPAC Name: methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate
• SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@@H](C(C)O[Si](C)(C)C(C)(C)C)C[C@@H](C1)[C@H]23
• InChI: InChI=1S/C26H38N2O3Si/c1-16(31-32(6,7)25(2,3)4)21-15-17-14-18(24(29)30-5)22-26(12-13-28(21)23(17)26)19-10-8-9-11-20(19)27-22/h8-11,16-17,21,23,27H,12-15H2,1-7H3/t16?,17-,21-,23+,26+/m1/s1
• InChIKey: SIGJQYHHADKSET-BRIYMNNQSA-N
• XLogP: 5.05
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate (CID 101426924) is methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@@H](C(C)O[Si](C)(C)C(C)(C)C)C[C@@H](C1)[C@H]23.

What is the InChIKey of methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate?

The InChIKey is SIGJQYHHADKSET-BRIYMNNQSA-N. The full InChI is InChI=1S/C26H38N2O3Si/c1-16(31-32(6,7)25(2,3)4)21-15-17-14-18(24(29)30-5)22-26(12-13-28(21)23(17)26)19-10-8-9-11-20(19)27-22/h8-11,16-17,21,23,27H,12-15H2,1-7H3/t16?,17-,21-,23+,26+/m1/s1.

What are the key properties of methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate?

methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 454.69 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 101426924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).