ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate

C26H38N2O5 — CID 166865074

IUPACethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESCCOC(=O)C12CC(CCCCOC)CN(CCc3c1[nH]c1cc(OC)c(OC)cc31)C2C
InChIInChI=1S/C26H38N2O5/c1-6-33-25(29)26-15-18(9-7-8-12-30-3)16-28(17(26)2)11-10-19-20-13-22(31-4)23(32-5)14-21(20)27-24(19)26/h13-14,17-18,27H,6-12,15-16H2,1-5H3
InChIKeyYWLSXYBQNAIOKC-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.07
Rot. Bonds9

About ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate

ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 166865074) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
PubChem CID166865074
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Nameethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESCCOC(=O)C12CC(CCCCOC)CN(CCc3c1[nH]c1cc(OC)c(OC)cc31)C2C
InChIInChI=1S/C26H38N2O5/c1-6-33-25(29)26-15-18(9-7-8-12-30-3)16-28(17(26)2)11-10-19-20-13-22(31-4)23(32-5)14-21(20)27-24(19)26/h13-14,17-18,27H,6-12,15-16H2,1-5H3
InChIKeyYWLSXYBQNAIOKC-UHFFFAOYSA-N
XLogP4.07
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate with MolForge

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Related Compounds

ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146507211
ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 146507209
methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 118351523
ethyl (15S)-7-methoxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351527
methyl (1S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865075
methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 171319609
ethyl (1S,15R,17R,18S)-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 71766585
methyl 17-ethyl-14-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 75048817
methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351502
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 166865074) is ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate is CCOC(=O)C12CC(CCCCOC)CN(CCc3c1[nH]c1cc(OC)c(OC)cc31)C2C.
What is the InChIKey of ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?
The InChIKey is YWLSXYBQNAIOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-6-33-25(29)26-15-18(9-7-8-12-30-3)16-28(17(26)2)11-10-19-20-13-22(31-4)23(32-5)14-21(20)27-24(19)26/h13-14,17-18,27H,6-12,15-16H2,1-5H3.
What are the key properties of ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate?
ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate is sourced from PubChem (CID 166865074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).