methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate

C41H57N5O6Si2 — CID 66583538

IUPACmethyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCCOc1c(OCC[Si](C)(C)C)n(COCC[Si](C)(C)C)c2c1c(C1CCC(OC)(C(=O)OC)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C41H57N5O6Si2/c1-10-51-36-34-35(30-18-20-41(49-3,21-19-30)40(47)48-2)44-37-32(31-16-17-33(42-26-31)29-14-12-11-13-15-29)27-43-46(37)38(34)45(28-50-22-24-53(4,5)6)39(36)52-23-25-54(7,8)9/h11-17,26-27,30H,10,18-25,28H2,1-9H3
InChIKeyIMBKXHIPGWEWAA-UHFFFAOYSA-N
MW772.11 g/mol
LogP9.06
Rot. Bonds16

About methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate

methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 66583538) has the molecular formula C41H57N5O6Si2 and a molecular weight of 772.11 g/mol. Its IUPAC name is methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate
PubChem CID66583538
Molecular FormulaC41H57N5O6Si2
Molecular Weight772.11 g/mol
Exact Mass771.38
IUPAC Namemethyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCCOc1c(OCC[Si](C)(C)C)n(COCC[Si](C)(C)C)c2c1c(C1CCC(OC)(C(=O)OC)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C41H57N5O6Si2/c1-10-51-36-34-35(30-18-20-41(49-3,21-19-30)40(47)48-2)44-37-32(31-16-17-33(42-26-31)29-14-12-11-13-15-29)27-43-46(37)38(34)45(28-50-22-24-53(4,5)6)39(36)52-23-25-54(7,8)9/h11-17,26-27,30H,10,18-25,28H2,1-9H3
InChIKeyIMBKXHIPGWEWAA-UHFFFAOYSA-N
XLogP9.06
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.11
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate (CID 66583538) is methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate is CCOc1c(OCC[Si](C)(C)C)n(COCC[Si](C)(C)C)c2c1c(C1CCC(OC)(C(=O)OC)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is IMBKXHIPGWEWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N5O6Si2/c1-10-51-36-34-35(30-18-20-41(49-3,21-19-30)40(47)48-2)44-37-32(31-16-17-33(42-26-31)29-14-12-11-13-15-29)27-43-46(37)38(34)45(28-50-22-24-53(4,5)6)39(36)52-23-25-54(7,8)9/h11-17,26-27,30H,10,18-25,28H2,1-9H3.
What are the key properties of methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 772.11 g/mol, XLogP of 9.06, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 66583538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).