ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate

C26H31NO2S — CID 70593993

IUPACethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
SMILESCCOC(=O)C1CC2C3Cc4ccccc4[C@@]2(CCSc2ccccc2)CC1N3C
InChIInChI=1S/C26H31NO2S/c1-3-29-25(28)20-16-22-23-15-18-9-7-8-12-21(18)26(22,17-24(20)27(23)2)13-14-30-19-10-5-4-6-11-19/h4-12,20,22-24H,3,13-17H2,1-2H3/t20?,22?,23?,24?,26-/m1/s1
InChIKeyDPNPRMSJCWJLMC-YXLZQLOKSA-N
MW421.61 g/mol
LogP4.93
Rot. Bonds6

About ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate

ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate (PubChem CID 70593993) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
PubChem CID70593993
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Nameethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
SMILESCCOC(=O)C1CC2C3Cc4ccccc4[C@@]2(CCSc2ccccc2)CC1N3C
InChIInChI=1S/C26H31NO2S/c1-3-29-25(28)20-16-22-23-15-18-9-7-8-12-21(18)26(22,17-24(20)27(23)2)13-14-30-19-10-5-4-6-11-19/h4-12,20,22-24H,3,13-17H2,1-2H3/t20?,22?,23?,24?,26-/m1/s1
InChIKeyDPNPRMSJCWJLMC-YXLZQLOKSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate with MolForge

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Related Compounds

ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70593949
(1R)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid;hydrobromide
CID 70590654
ethyl (1R)-10-(cyclopropylmethyl)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590288
1-(1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone
CID 12880283
ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590358
1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one
CID 70591050
2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]pentan-2-ol;hydrochloride
CID 22804106
ethyl (1S,14R)-10,11-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590320
diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10495794
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate
CID 57044445
diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
The IUPAC name of ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate (CID 70593993) is ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate is CCOC(=O)C1CC2C3Cc4ccccc4[C@@]2(CCSc2ccccc2)CC1N3C.
What is the InChIKey of ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
The InChIKey is DPNPRMSJCWJLMC-YXLZQLOKSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-3-29-25(28)20-16-22-23-15-18-9-7-8-12-21(18)26(22,17-24(20)27(23)2)13-14-30-19-10-5-4-6-11-19/h4-12,20,22-24H,3,13-17H2,1-2H3/t20?,22?,23?,24?,26-/m1/s1.
What are the key properties of ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate has a molecular weight of 421.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 70593993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).