methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate

C22H30N2O3S2 — CID 50992537

IUPACmethyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate
SMILESCCSC(CN1CC[C@@H]2C(C(=O)OC)c3[nH]c4ccccc4c3[C@H]1[C@H]2O)SCC
InChIInChI=1S/C22H30N2O3S2/c1-4-28-16(29-5-2)12-24-11-10-14-18(22(26)27-3)19-17(20(24)21(14)25)13-8-6-7-9-15(13)23-19/h6-9,14,16,18,20-21,23,25H,4-5,10-12H2,1-3H3/t14-,18?,20+,21+/m1/s1
InChIKeyBYYDVCAUJVRXFS-BWVNTEAJSA-N
MW434.63 g/mol
LogP3.99
Rot. Bonds7

About methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate

methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate (PubChem CID 50992537) has the molecular formula C22H30N2O3S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate
PubChem CID50992537
Molecular FormulaC22H30N2O3S2
Molecular Weight434.63 g/mol
Exact Mass434.17
IUPAC Namemethyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate
SMILESCCSC(CN1CC[C@@H]2C(C(=O)OC)c3[nH]c4ccccc4c3[C@H]1[C@H]2O)SCC
InChIInChI=1S/C22H30N2O3S2/c1-4-28-16(29-5-2)12-24-11-10-14-18(22(26)27-3)19-17(20(24)21(14)25)13-8-6-7-9-15(13)23-19/h6-9,14,16,18,20-21,23,25H,4-5,10-12H2,1-3H3/t14-,18?,20+,21+/m1/s1
InChIKeyBYYDVCAUJVRXFS-BWVNTEAJSA-N
XLogP3.99
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate with MolForge

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Related Compounds

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
(1S,12R,13S)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 10739045
(1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 10644016
dimethyl 5,6,7,12-tetrahydroindolo[3,2-c]carbazole-6,7-dicarboxylate
CID 100955123
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
methyl (1S,15R,17S,18R,19R,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 101288058
methyl (1R,2S,16E)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 135563728
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate
CID 164924257

Frequently Asked Questions

What is the IUPAC name of methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate?
The IUPAC name of methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate (CID 50992537) is methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate.
What is the SMILES notation for methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate?
The canonical SMILES for methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate is CCSC(CN1CC[C@@H]2C(C(=O)OC)c3[nH]c4ccccc4c3[C@H]1[C@H]2O)SCC.
What is the InChIKey of methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate?
The InChIKey is BYYDVCAUJVRXFS-BWVNTEAJSA-N. The full InChI is InChI=1S/C22H30N2O3S2/c1-4-28-16(29-5-2)12-24-11-10-14-18(22(26)27-3)19-17(20(24)21(14)25)13-8-6-7-9-15(13)23-19/h6-9,14,16,18,20-21,23,25H,4-5,10-12H2,1-3H3/t14-,18?,20+,21+/m1/s1.
What are the key properties of methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate?
methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate has a molecular weight of 434.63 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate is sourced from PubChem (CID 50992537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).