methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate

C30H42N2O3Si — CID 71768177

About methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate

methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate (PubChem CID 71768177) has the molecular formula C30H42N2O3Si and a molecular weight of 506.76 g/mol. Its IUPAC name is methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
• PubChem CID: 71768177
• Molecular Formula: C30H42N2O3Si
• Molecular Weight: 506.76 g/mol
• Exact Mass: 506.30
• IUPAC Name: methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
• SMILES: COC(=O)[C@]12CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C3C=CCN(CCc4c1[nH]c1ccccc41)[C@H]32
• InChI: InChI=1S/C30H42N2O3Si/c1-19(2)36(20(3)4,21(5)6)35-26-14-16-30(29(33)34-7)27-23(22-11-8-9-13-25(22)31-27)15-18-32-17-10-12-24(26)28(30)32/h8-13,19-21,28,31H,14-18H2,1-7H3/t28-,30-/m1/s1
• InChIKey: RHTFZYRZYMYKBX-PQHLKRTFSA-N
• XLogP: 6.62
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate?

The IUPAC name of methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate (CID 71768177) is methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate.

What is the SMILES notation for methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate?

The canonical SMILES for methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate is COC(=O)[C@]12CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C3C=CCN(CCc4c1[nH]c1ccccc41)[C@H]32.

What is the InChIKey of methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate?

The InChIKey is RHTFZYRZYMYKBX-PQHLKRTFSA-N. The full InChI is InChI=1S/C30H42N2O3Si/c1-19(2)36(20(3)4,21(5)6)35-26-14-16-30(29(33)34-7)27-23(22-11-8-9-13-25(22)31-27)15-18-32-17-10-12-24(26)28(30)32/h8-13,19-21,28,31H,14-18H2,1-7H3/t28-,30-/m1/s1.

What are the key properties of methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate?

methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate has a molecular weight of 506.76 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate is sourced from PubChem (CID 71768177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).