ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate

C33H44N2O5 — CID 146507211

About ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate

ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 146507211) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
• PubChem CID: 146507211
• Molecular Formula: C33H44N2O5
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
• SMILES: CCOC(=O)C12C[C@H](CC(C)CCOCc3ccccc3)CN(CCc3c1[nH]c1cc(OC)c(OC)cc31)C2C
• InChI: InChI=1S/C33H44N2O5/c1-6-40-32(36)33-19-25(16-22(2)13-15-39-21-24-10-8-7-9-11-24)20-35(23(33)3)14-12-26-27-17-29(37-4)30(38-5)18-28(27)34-31(26)33/h7-11,17-18,22-23,25,34H,6,12-16,19-21H2,1-5H3/t22?,23?,25-,33?/m0/s1
• InChIKey: QCSXJRYXCGRHOY-XADJSBQWSA-N
• XLogP: 5.89
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?

The IUPAC name of ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 146507211) is ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate.

What is the SMILES notation for ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?

The canonical SMILES for ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate is CCOC(=O)C12C[C@H](CC(C)CCOCc3ccccc3)CN(CCc3c1[nH]c1cc(OC)c(OC)cc31)C2C.

What is the InChIKey of ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?

The InChIKey is QCSXJRYXCGRHOY-XADJSBQWSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-6-40-32(36)33-19-25(16-22(2)13-15-39-21-24-10-8-7-9-11-24)20-35(23(33)3)14-12-26-27-17-29(37-4)30(38-5)18-28(27)34-31(26)33/h7-11,17-18,22-23,25,34H,6,12-16,19-21H2,1-5H3/t22?,23?,25-,33?/m0/s1.

What are the key properties of ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?

ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate has a molecular weight of 548.72 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate is sourced from PubChem (CID 146507211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).