ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate

C31H40N2O6Si — CID 18753118

IUPACethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)OC(c1cccc(O[Si](C)(C)C(C)(C)C)c1)C2
InChIInChI=1S/C31H40N2O6Si/c1-7-37-30(35)25-19-33-20-27(22-9-8-10-23(17-22)39-40(5,6)31(2,3)4)38-26-16-21(15-24(28(26)33)29(25)34)18-32-11-13-36-14-12-32/h8-10,15-17,19,27H,7,11-14,18,20H2,1-6H3
InChIKeyNCBIKWJNBKSUPP-UHFFFAOYSA-N
MW564.76 g/mol
LogP5.53
Rot. Bonds7

About ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate (PubChem CID 18753118) has the molecular formula C31H40N2O6Si and a molecular weight of 564.76 g/mol. Its IUPAC name is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
PubChem CID18753118
Molecular FormulaC31H40N2O6Si
Molecular Weight564.76 g/mol
Exact Mass564.27
IUPAC Nameethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)OC(c1cccc(O[Si](C)(C)C(C)(C)C)c1)C2
InChIInChI=1S/C31H40N2O6Si/c1-7-37-30(35)25-19-33-20-27(22-9-8-10-23(17-22)39-40(5,6)31(2,3)4)38-26-16-21(15-24(28(26)33)29(25)34)18-32-11-13-36-14-12-32/h8-10,15-17,19,27H,7,11-14,18,20H2,1-6H3
InChIKeyNCBIKWJNBKSUPP-UHFFFAOYSA-N
XLogP5.53
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
The IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate (CID 18753118) is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
The canonical SMILES for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate is CCOC(=O)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)OC(c1cccc(O[Si](C)(C)C(C)(C)C)c1)C2.
What is the InChIKey of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
The InChIKey is NCBIKWJNBKSUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6Si/c1-7-37-30(35)25-19-33-20-27(22-9-8-10-23(17-22)39-40(5,6)31(2,3)4)38-26-16-21(15-24(28(26)33)29(25)34)18-32-11-13-36-14-12-32/h8-10,15-17,19,27H,7,11-14,18,20H2,1-6H3.
What are the key properties of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate has a molecular weight of 564.76 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate is sourced from PubChem (CID 18753118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).