(5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one

C36H49N3O5Si — CID 10770309

About (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one

(5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one (PubChem CID 10770309) has the molecular formula C36H49N3O5Si and a molecular weight of 631.89 g/mol. Its IUPAC name is (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one.

Molecular Properties

• Compound Name: (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
• PubChem CID: 10770309
• Molecular Formula: C36H49N3O5Si
• Molecular Weight: 631.89 g/mol
• Exact Mass: 631.34
• IUPAC Name: (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
• SMILES: COc1cc(CN2C(=O)N(CC3CC3)N(Cc3ccccc3)C[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)ccc1O
• InChI: InChI=1S/C36H49N3O5Si/c1-42-34-22-31(17-18-33(34)40)24-38-32(21-28-11-7-5-8-12-28)35(44-27-43-19-20-45(2,3)4)26-37(23-29-13-9-6-10-14-29)39(36(38)41)25-30-15-16-30/h5-14,17-18,22,30,32,35,40H,15-16,19-21,23-27H2,1-4H3/t32-,35-/m1/s1
• InChIKey: JOIRXIBRYSGQBJ-FHPVIJFVSA-N
• XLogP: 6.77
• TPSA: 74.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.89
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one?

The IUPAC name of (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one (CID 10770309) is (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one.

What is the SMILES notation for (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one?

The canonical SMILES for (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one is COc1cc(CN2C(=O)N(CC3CC3)N(Cc3ccccc3)C[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)ccc1O.

What is the InChIKey of (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one?

The InChIKey is JOIRXIBRYSGQBJ-FHPVIJFVSA-N. The full InChI is InChI=1S/C36H49N3O5Si/c1-42-34-22-31(17-18-33(34)40)24-38-32(21-28-11-7-5-8-12-28)35(44-27-43-19-20-45(2,3)4)26-37(23-29-13-9-6-10-14-29)39(36(38)41)25-30-15-16-30/h5-14,17-18,22,30,32,35,40H,15-16,19-21,23-27H2,1-4H3/t32-,35-/m1/s1.

What are the key properties of (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one?

(5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one has a molecular weight of 631.89 g/mol, XLogP of 6.77, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one is sourced from PubChem (CID 10770309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).