dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate

C25H36N2O5Si — CID 11016193

IUPACdimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate
SMILESCOC(=O)N1CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C(=C[C@H]21)c1ccccc1N3C(=O)OC
InChIInChI=1S/C25H36N2O5Si/c1-25(2,3)33(6,7)32-22-17-12-10-14-26(23(28)30-4)20(17)15-18-16-11-8-9-13-19(16)27(21(18)22)24(29)31-5/h8-9,11,13,15,17,20-22H,10,12,14H2,1-7H3/t17-,20-,21+,22-/m1/s1
InChIKeyMKWRZOLZDNZIKI-HLRQEUIKSA-N
MW472.66 g/mol
LogP5.28
Rot. Bonds2

About dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate

dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate (PubChem CID 11016193) has the molecular formula C25H36N2O5Si and a molecular weight of 472.66 g/mol. Its IUPAC name is dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate
PubChem CID11016193
Molecular FormulaC25H36N2O5Si
Molecular Weight472.66 g/mol
Exact Mass472.24
IUPAC Namedimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate
SMILESCOC(=O)N1CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C(=C[C@H]21)c1ccccc1N3C(=O)OC
InChIInChI=1S/C25H36N2O5Si/c1-25(2,3)33(6,7)32-22-17-12-10-14-26(23(28)30-4)20(17)15-18-16-11-8-9-13-19(16)27(21(18)22)24(29)31-5/h8-9,11,13,15,17,20-22H,10,12,14H2,1-7H3/t17-,20-,21+,22-/m1/s1
InChIKeyMKWRZOLZDNZIKI-HLRQEUIKSA-N
XLogP5.28
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate?
The IUPAC name of dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate (CID 11016193) is dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate.
What is the SMILES notation for dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate?
The canonical SMILES for dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate is COC(=O)N1CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C(=C[C@H]21)c1ccccc1N3C(=O)OC.
What is the InChIKey of dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate?
The InChIKey is MKWRZOLZDNZIKI-HLRQEUIKSA-N. The full InChI is InChI=1S/C25H36N2O5Si/c1-25(2,3)33(6,7)32-22-17-12-10-14-26(23(28)30-4)20(17)15-18-16-11-8-9-13-19(16)27(21(18)22)24(29)31-5/h8-9,11,13,15,17,20-22H,10,12,14H2,1-7H3/t17-,20-,21+,22-/m1/s1.
What are the key properties of dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate?
dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate has a molecular weight of 472.66 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aR,5R,5aS,11aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5,5a,11a-hexahydro-2H-pyrido[3,2-b]carbazole-1,6-dicarboxylate is sourced from PubChem (CID 11016193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).