tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate

C36H52N4O8Si — CID 58117340

IUPACtert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)c1cc(-c2cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1
InChIInChI=1S/C36H52N4O8Si/c1-35(2,3)47-33(43)38-15-13-37(14-16-38)22-25-11-12-29-26(19-25)21-30(40(29)34(44)48-36(4,5)6)28-20-27(32(42)45-7)23-39(31(28)41)24-46-17-18-49(8,9)10/h11-12,19-21,23H,13-18,22,24H2,1-10H3
InChIKeyNPVFGFPKLGOOLL-UHFFFAOYSA-N
MW696.92 g/mol
LogP6.40
Rot. Bonds9

About tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate

tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate (PubChem CID 58117340) has the molecular formula C36H52N4O8Si and a molecular weight of 696.92 g/mol. Its IUPAC name is tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate
PubChem CID58117340
Molecular FormulaC36H52N4O8Si
Molecular Weight696.92 g/mol
Exact Mass696.36
IUPAC Nametert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)c1cc(-c2cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1
InChIInChI=1S/C36H52N4O8Si/c1-35(2,3)47-33(43)38-15-13-37(14-16-38)22-25-11-12-29-26(19-25)21-30(40(29)34(44)48-36(4,5)6)28-20-27(32(42)45-7)23-39(31(28)41)24-46-17-18-49(8,9)10/h11-12,19-21,23H,13-18,22,24H2,1-10H3
InChIKeyNPVFGFPKLGOOLL-UHFFFAOYSA-N
XLogP6.40
TPSA121.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.92
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate (CID 58117340) is tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate is COC(=O)c1cc(-c2cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is NPVFGFPKLGOOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O8Si/c1-35(2,3)47-33(43)38-15-13-37(14-16-38)22-25-11-12-29-26(19-25)21-30(40(29)34(44)48-36(4,5)6)28-20-27(32(42)45-7)23-39(31(28)41)24-46-17-18-49(8,9)10/h11-12,19-21,23H,13-18,22,24H2,1-10H3.
What are the key properties of tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 696.92 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 58117340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).