methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate

C18H20N2O3 — CID 25139705

IUPACmethyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate
SMILESCC[C@]12CCCN(C(=O)OC)[C@H]1c1c([nH]c3ccccc13)C2=O
InChIInChI=1S/C18H20N2O3/c1-3-18-9-6-10-20(17(22)23-2)15(18)13-11-7-4-5-8-12(11)19-14(13)16(18)21/h4-5,7-8,15,19H,3,6,9-10H2,1-2H3/t15-,18-/m0/s1
InChIKeyQCSICAZVUTUQSP-YJBOKZPZSA-N
MW312.37 g/mol
LogP3.66
Rot. Bonds1

About methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate

methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate (PubChem CID 25139705) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate
PubChem CID25139705
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate
SMILESCC[C@]12CCCN(C(=O)OC)[C@H]1c1c([nH]c3ccccc13)C2=O
InChIInChI=1S/C18H20N2O3/c1-3-18-9-6-10-20(17(22)23-2)15(18)13-11-7-4-5-8-12(11)19-14(13)16(18)21/h4-5,7-8,15,19H,3,6,9-10H2,1-2H3/t15-,18-/m0/s1
InChIKeyQCSICAZVUTUQSP-YJBOKZPZSA-N
XLogP3.66
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate with MolForge

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Related Compounds

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CID 11464342
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
dimethyl 5,6,7,12-tetrahydroindolo[3,2-c]carbazole-6,7-dicarboxylate
CID 100955123
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide
CID 70416982
methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate
CID 134862478
methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 134990220
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
methyl 19-oxo-10,16-diazapentacyclo[11.5.1.02,16.03,11.04,9]nonadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 74348300
2-(methoxymethyl)-1-(2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 154741914
methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
CID 626504
methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate
CID 11755002
methyl (4aR,11cS)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate
CID 10480407

Frequently Asked Questions

What is the IUPAC name of methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate?
The IUPAC name of methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate (CID 25139705) is methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate.
What is the SMILES notation for methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate?
The canonical SMILES for methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate is CC[C@]12CCCN(C(=O)OC)[C@H]1c1c([nH]c3ccccc13)C2=O.
What is the InChIKey of methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate?
The InChIKey is QCSICAZVUTUQSP-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-18-9-6-10-20(17(22)23-2)15(18)13-11-7-4-5-8-12(11)19-14(13)16(18)21/h4-5,7-8,15,19H,3,6,9-10H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate?
methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate is sourced from PubChem (CID 25139705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).