[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

C42H54N2O2Si — CID 146833521

About [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (PubChem CID 146833521) has the molecular formula C42H54N2O2Si and a molecular weight of 646.99 g/mol. Its IUPAC name is [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
• PubChem CID: 146833521
• Molecular Formula: C42H54N2O2Si
• Molecular Weight: 646.99 g/mol
• Exact Mass: 646.40
• IUPAC Name: [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C13CCN(CCCCc4ccccc4)C(C2)C12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2
• InChI: InChI=1S/C42H54N2O2Si/c1-40(2,3)47(4,5)46-34-20-19-32-26-37-41-22-21-36-38(33(28-41)29-44(36)39(45)31-17-10-7-11-18-31)42(41,35(32)27-34)23-25-43(37)24-13-12-16-30-14-8-6-9-15-30/h6-11,14-15,17-20,27,33,36-38H,12-13,16,21-26,28-29H2,1-5H3/t33-,36?,37?,38?,41?,42?/m1/s1
• InChIKey: SEQSOIWCJVGHRH-ZBBZXWOVSA-N
• XLogP: 8.90
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.99
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?

The IUPAC name of [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 146833521) is [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

What is the SMILES notation for [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?

The canonical SMILES for [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C13CCN(CCCCc4ccccc4)C(C2)C12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2.

What is the InChIKey of [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?

The InChIKey is SEQSOIWCJVGHRH-ZBBZXWOVSA-N. The full InChI is InChI=1S/C42H54N2O2Si/c1-40(2,3)47(4,5)46-34-20-19-32-26-37-41-22-21-36-38(33(28-41)29-44(36)39(45)31-17-10-7-11-18-31)42(41,35(32)27-34)23-25-43(37)24-13-12-16-30-14-8-6-9-15-30/h6-11,14-15,17-20,27,33,36-38H,12-13,16,21-26,28-29H2,1-5H3/t33-,36?,37?,38?,41?,42?/m1/s1.

What are the key properties of [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?

[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone has a molecular weight of 646.99 g/mol, XLogP of 8.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is sourced from PubChem (CID 146833521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).