methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate

C45H59N5O5Si — CID 164551445

About methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate

methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate (PubChem CID 164551445) has the molecular formula C45H59N5O5Si and a molecular weight of 778.08 g/mol. Its IUPAC name is methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate
• PubChem CID: 164551445
• Molecular Formula: C45H59N5O5Si
• Molecular Weight: 778.08 g/mol
• Exact Mass: 777.43
• IUPAC Name: methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate
• SMILES: COC(=O)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C)C3)cc1N1C[C@H]2COC[C@@H]2Oc2nc3c(ccn3COCC[Si](C)(C)C)cc21
• InChI: InChI=1S/C45H59N5O5Si/c1-31-9-6-7-10-36(31)38-11-8-17-49(38)35-25-45(26-35)15-19-47(20-16-45)34-12-13-37(44(51)52-2)39(24-34)50-27-33-28-54-29-41(33)55-43-40(50)23-32-14-18-48(42(32)46-43)30-53-21-22-56(3,4)5/h6-7,9-10,12-14,18,23-24,33,35,38,41H,8,11,15-17,19-22,25-30H2,1-5H3/t33-,38-,41-/m0/s1
• InChIKey: YAZILYXVFOCPPA-SSHBMFOQSA-N
• XLogP: 8.58
• TPSA: 81.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.08
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate?

The IUPAC name of methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate (CID 164551445) is methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate?

The canonical SMILES for methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate is COC(=O)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C)C3)cc1N1C[C@H]2COC[C@@H]2Oc2nc3c(ccn3COCC[Si](C)(C)C)cc21.

What is the InChIKey of methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate?

The InChIKey is YAZILYXVFOCPPA-SSHBMFOQSA-N. The full InChI is InChI=1S/C45H59N5O5Si/c1-31-9-6-7-10-36(31)38-11-8-17-49(38)35-25-45(26-35)15-19-47(20-16-45)34-12-13-37(44(51)52-2)39(24-34)50-27-33-28-54-29-41(33)55-43-40(50)23-32-14-18-48(42(32)46-43)30-53-21-22-56(3,4)5/h6-7,9-10,12-14,18,23-24,33,35,38,41H,8,11,15-17,19-22,25-30H2,1-5H3/t33-,38-,41-/m0/s1.

What are the key properties of methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate?

methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate has a molecular weight of 778.08 g/mol, XLogP of 8.58, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,7S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzoate is sourced from PubChem (CID 164551445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).