diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate

C26H34N2O5 — CID 10895704

IUPACdiethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC23c4[nH]c5ccccc5c4CCN2CCC[C@@]3(CC)C1
InChIInChI=1S/C26H34N2O5/c1-4-24-13-9-14-28-15-12-19-18-10-7-8-11-20(18)27-21(19)26(24,28)33-17-25(16-24,22(29)31-5-2)23(30)32-6-3/h7-8,10-11,27H,4-6,9,12-17H2,1-3H3/t24-,26?/m0/s1
InChIKeyDTASKFPCXARVKF-QSAPEBAKSA-N
MW454.57 g/mol
LogP3.90
Rot. Bonds5

About diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate

diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate (PubChem CID 10895704) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate.

Molecular Properties

Compound Namediethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
PubChem CID10895704
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Namediethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC23c4[nH]c5ccccc5c4CCN2CCC[C@@]3(CC)C1
InChIInChI=1S/C26H34N2O5/c1-4-24-13-9-14-28-15-12-19-18-10-7-8-11-20(18)27-21(19)26(24,28)33-17-25(16-24,22(29)31-5-2)23(30)32-6-3/h7-8,10-11,27H,4-6,9,12-17H2,1-3H3/t24-,26?/m0/s1
InChIKeyDTASKFPCXARVKF-QSAPEBAKSA-N
XLogP3.90
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate with MolForge

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Related Compounds

19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
CID 11828686
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one
CID 153284553
1-ethyl-12b-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carbaldehyde
CID 90688689
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
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ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 56649940
methyl 4-(2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-12b-yl)butanoate
CID 614514
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 170405802
ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 3761803
methyl 2-[(1S)-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
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CID 12708178

Frequently Asked Questions

What is the IUPAC name of diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate?
The IUPAC name of diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate (CID 10895704) is diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate.
What is the SMILES notation for diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate?
The canonical SMILES for diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate is CCOC(=O)C1(C(=O)OCC)COC23c4[nH]c5ccccc5c4CCN2CCC[C@@]3(CC)C1.
What is the InChIKey of diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate?
The InChIKey is DTASKFPCXARVKF-QSAPEBAKSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-4-24-13-9-14-28-15-12-19-18-10-7-8-11-20(18)27-21(19)26(24,28)33-17-25(16-24,22(29)31-5-2)23(30)32-6-3/h7-8,10-11,27H,4-6,9,12-17H2,1-3H3/t24-,26?/m0/s1.
What are the key properties of diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate?
diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate has a molecular weight of 454.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate is sourced from PubChem (CID 10895704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).