benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate

C76H94N14O9Si2 — CID 158299429

IUPACbenzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1ccc2c(C(CC=O)C3CCCN(C(=O)OCc4ccccc4)C3)ncnc21.C[Si](C)(C)CCOCn1ccc2c1ncn1cnc(C3CCCN(C(=O)OCc4ccccc4)C3)c21.O=C(OCc1ccccc1)N1CCCC(c2ncn3cnc4[nH]ccc4c23)C1
InChIInChI=1S/C28H38N4O4Si.C27H35N5O3Si.C21H21N5O2/c1-37(2,3)17-16-35-21-32-14-11-25-26(29-20-30-27(25)32)24(12-15-33)23-10-7-13-31(18-23)28(34)36-19-22-8-5-4-6-9-22;1-36(2,3)15-14-34-20-31-13-11-23-25-24(28-18-32(25)19-29-26(23)31)22-10-7-12-30(16-22)27(33)35-17-21-8-5-4-6-9-21;27-21(28-12-15-5-2-1-3-6-15)25-10-4-7-16(11-25)18-19-17-8-9-22-20(17)24-14-26(19)13-23-18/h4-6,8-9,11,14-15,20,23-24H,7,10,12-13,16-19,21H2,1-3H3;4-6,8-9,11,13,18-19,22H,7,10,12,14-17,20H2,1-3H3;1-3,5-6,8-9,13-14,16,22H,4,7,10-12H2
InChIKeyGMHXXLLBLATKPZ-UHFFFAOYSA-N
MW1403.85 g/mol
LogP14.70
Rot. Bonds22

About benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate

benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate (PubChem CID 158299429) has the molecular formula C76H94N14O9Si2 and a molecular weight of 1403.85 g/mol. Its IUPAC name is benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
PubChem CID158299429
Molecular FormulaC76H94N14O9Si2
Molecular Weight1403.85 g/mol
Exact Mass1402.69
IUPAC Namebenzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1ccc2c(C(CC=O)C3CCCN(C(=O)OCc4ccccc4)C3)ncnc21.C[Si](C)(C)CCOCn1ccc2c1ncn1cnc(C3CCCN(C(=O)OCc4ccccc4)C3)c21.O=C(OCc1ccccc1)N1CCCC(c2ncn3cnc4[nH]ccc4c23)C1
InChIInChI=1S/C28H38N4O4Si.C27H35N5O3Si.C21H21N5O2/c1-37(2,3)17-16-35-21-32-14-11-25-26(29-20-30-27(25)32)24(12-15-33)23-10-7-13-31(18-23)28(34)36-19-22-8-5-4-6-9-22;1-36(2,3)15-14-34-20-31-13-11-23-25-24(28-18-32(25)19-29-26(23)31)22-10-7-12-30(16-22)27(33)35-17-21-8-5-4-6-9-21;27-21(28-12-15-5-2-1-3-6-15)25-10-4-7-16(11-25)18-19-17-8-9-22-20(17)24-14-26(19)13-23-18/h4-6,8-9,11,14-15,20,23-24H,7,10,12-13,16-19,21H2,1-3H3;4-6,8-9,11,13,18-19,22H,7,10,12,14-17,20H2,1-3H3;1-3,5-6,8-9,13-14,16,22H,4,7,10-12H2
InChIKeyGMHXXLLBLATKPZ-UHFFFAOYSA-N
XLogP14.70
TPSA235.96 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms101
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.85
LogP ≤ 514.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate (CID 158299429) is benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate is C[Si](C)(C)CCOCn1ccc2c(C(CC=O)C3CCCN(C(=O)OCc4ccccc4)C3)ncnc21.C[Si](C)(C)CCOCn1ccc2c1ncn1cnc(C3CCCN(C(=O)OCc4ccccc4)C3)c21.O=C(OCc1ccccc1)N1CCCC(c2ncn3cnc4[nH]ccc4c23)C1.
What is the InChIKey of benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate?
The InChIKey is GMHXXLLBLATKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4Si.C27H35N5O3Si.C21H21N5O2/c1-37(2,3)17-16-35-21-32-14-11-25-26(29-20-30-27(25)32)24(12-15-33)23-10-7-13-31(18-23)28(34)36-19-22-8-5-4-6-9-22;1-36(2,3)15-14-34-20-31-13-11-23-25-24(28-18-32(25)19-29-26(23)31)22-10-7-12-30(16-22)27(33)35-17-21-8-5-4-6-9-21;27-21(28-12-15-5-2-1-3-6-15)25-10-4-7-16(11-25)18-19-17-8-9-22-20(17)24-14-26(19)13-23-18/h4-6,8-9,11,14-15,20,23-24H,7,10,12-13,16-19,21H2,1-3H3;4-6,8-9,11,13,18-19,22H,7,10,12,14-17,20H2,1-3H3;1-3,5-6,8-9,13-14,16,22H,4,7,10-12H2.
What are the key properties of benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate?
benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate has a molecular weight of 1403.85 g/mol, XLogP of 14.70, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-oxo-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]propyl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate;benzyl 3-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158299429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).