ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate

C38H44N4O5Si — CID 177286878

IUPACethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate
SMILESCCOC(=O)c1ncc([C@@H](COCc2ccccc2)N(C)C(=O)c2ccc(-c3ccccc3)cc2)c2c1cnn2COCC[Si](C)(C)C
InChIInChI=1S/C38H44N4O5Si/c1-6-47-38(44)35-33-24-40-42(27-45-21-22-48(3,4)5)36(33)32(23-39-35)34(26-46-25-28-13-9-7-10-14-28)41(2)37(43)31-19-17-30(18-20-31)29-15-11-8-12-16-29/h7-20,23-24,34H,6,21-22,25-27H2,1-5H3/t34-/m1/s1
InChIKeyPBZDAYRIAMZISL-UUWRZZSWSA-N
MW664.88 g/mol
LogP7.62
Rot. Bonds15

About ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate

ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate (PubChem CID 177286878) has the molecular formula C38H44N4O5Si and a molecular weight of 664.88 g/mol. Its IUPAC name is ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate
PubChem CID177286878
Molecular FormulaC38H44N4O5Si
Molecular Weight664.88 g/mol
Exact Mass664.31
IUPAC Nameethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate
SMILESCCOC(=O)c1ncc([C@@H](COCc2ccccc2)N(C)C(=O)c2ccc(-c3ccccc3)cc2)c2c1cnn2COCC[Si](C)(C)C
InChIInChI=1S/C38H44N4O5Si/c1-6-47-38(44)35-33-24-40-42(27-45-21-22-48(3,4)5)36(33)32(23-39-35)34(26-46-25-28-13-9-7-10-14-28)41(2)37(43)31-19-17-30(18-20-31)29-15-11-8-12-16-29/h7-20,23-24,34H,6,21-22,25-27H2,1-5H3/t34-/m1/s1
InChIKeyPBZDAYRIAMZISL-UUWRZZSWSA-N
XLogP7.62
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide
CID 169292770
ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 135063583
trimethyl-[2-[(6-phenylindazol-1-yl)methoxy]ethyl]silane
CID 141183525
N-[4-amino-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-7-yl]-N'-benzyl-N'-(2-methylpropyl)oxamide
CID 169112095
N-[4-amino-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-7-yl]-N'-benzyl-N'-[(2-methylpyrazol-3-yl)methyl]oxamide
CID 169112124
ethyl 5-(9-methylcarbazol-2-yl)-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
CID 156678798
3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]benzoic acid
CID 166022038
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
2-benzyl-3-hydroxy-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602800
1-(2-phenylmethoxyethyl)-6-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyridazine-2,5-dione
CID 167442811
2-[(2,5-diphenylimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 102185967
2-[(4,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156784527

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate?
The IUPAC name of ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate (CID 177286878) is ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate?
The canonical SMILES for ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate is CCOC(=O)c1ncc([C@@H](COCc2ccccc2)N(C)C(=O)c2ccc(-c3ccccc3)cc2)c2c1cnn2COCC[Si](C)(C)C.
What is the InChIKey of ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate?
The InChIKey is PBZDAYRIAMZISL-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H44N4O5Si/c1-6-47-38(44)35-33-24-40-42(27-45-21-22-48(3,4)5)36(33)32(23-39-35)34(26-46-25-28-13-9-7-10-14-28)41(2)37(43)31-19-17-30(18-20-31)29-15-11-8-12-16-29/h7-20,23-24,34H,6,21-22,25-27H2,1-5H3/t34-/m1/s1.
What are the key properties of ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate?
ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate has a molecular weight of 664.88 g/mol, XLogP of 7.62, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate is sourced from PubChem (CID 177286878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).