ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

C30H42N4O5Si — CID 155634563

IUPACethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1N[C@@H]1C[C@H](C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H42N4O5Si/c1-6-38-29(35)26-17-31-28-25(12-13-33(28)21-37-14-15-40(3,4)5)27(26)32-24-16-22(2)18-34(19-24)30(36)39-20-23-10-8-7-9-11-23/h7-13,17,22,24H,6,14-16,18-21H2,1-5H3,(H,31,32)/t22-,24+/m0/s1
InChIKeyNFPCLUFOQDSTOJ-LADGPHEKSA-N
MW566.78 g/mol
LogP5.98
Rot. Bonds11

About ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 155634563) has the molecular formula C30H42N4O5Si and a molecular weight of 566.78 g/mol. Its IUPAC name is ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID155634563
Molecular FormulaC30H42N4O5Si
Molecular Weight566.78 g/mol
Exact Mass566.29
IUPAC Nameethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1N[C@@H]1C[C@H](C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H42N4O5Si/c1-6-38-29(35)26-17-31-28-25(12-13-33(28)21-37-14-15-40(3,4)5)27(26)32-24-16-22(2)18-34(19-24)30(36)39-20-23-10-8-7-9-11-23/h7-13,17,22,24H,6,14-16,18-21H2,1-5H3,(H,31,32)/t22-,24+/m0/s1
InChIKeyNFPCLUFOQDSTOJ-LADGPHEKSA-N
XLogP5.98
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 155634563) is ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1N[C@@H]1C[C@H](C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NFPCLUFOQDSTOJ-LADGPHEKSA-N. The full InChI is InChI=1S/C30H42N4O5Si/c1-6-38-29(35)26-17-31-28-25(12-13-33(28)21-37-14-15-40(3,4)5)27(26)32-24-16-22(2)18-34(19-24)30(36)39-20-23-10-8-7-9-11-23/h7-13,17,22,24H,6,14-16,18-21H2,1-5H3,(H,31,32)/t22-,24+/m0/s1.
What are the key properties of ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 566.78 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 155634563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).