(1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]

C26H30N2S2 — CID 15286848

IUPAC(1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]
SMILESCCC1[C@@H]2c3c([nH]c4ccccc34)C3(SCCCS3)[C@H]1CCN2Cc1ccccc1
InChIInChI=1S/C26H30N2S2/c1-2-19-21-13-14-28(17-18-9-4-3-5-10-18)24(19)23-20-11-6-7-12-22(20)27-25(23)26(21)29-15-8-16-30-26/h3-7,9-12,19,21,24,27H,2,8,13-17H2,1H3/t19?,21-,24+/m0/s1
InChIKeyLQULUUKOQSMCSV-QYNLNAJJSA-N
MW434.67 g/mol
LogP6.79
Rot. Bonds3

About (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]

(1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene] (PubChem CID 15286848) has the molecular formula C26H30N2S2 and a molecular weight of 434.67 g/mol. Its IUPAC name is (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene].

Molecular Properties

Compound Name(1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]
PubChem CID15286848
Molecular FormulaC26H30N2S2
Molecular Weight434.67 g/mol
Exact Mass434.19
IUPAC Name(1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]
SMILESCCC1[C@@H]2c3c([nH]c4ccccc34)C3(SCCCS3)[C@H]1CCN2Cc1ccccc1
InChIInChI=1S/C26H30N2S2/c1-2-19-21-13-14-28(17-18-9-4-3-5-10-18)24(19)23-20-11-6-7-12-22(20)27-25(23)26(21)29-15-8-16-30-26/h3-7,9-12,19,21,24,27H,2,8,13-17H2,1H3/t19?,21-,24+/m0/s1
InChIKeyLQULUUKOQSMCSV-QYNLNAJJSA-N
XLogP6.79
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene] with MolForge

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Related Compounds

(2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol
CID 11729814
(2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile
CID 11811117
2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 101495867
(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one
CID 134834962
(1S,12R,16S)-16-ethyl-15-methyl-11-methylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 3034419
2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102237020
(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
CID 73057588
1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline
CID 66580403
1-[(4-ethylphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 69396250
methyl 5-benzyl-1,2,4a,6,7,12-hexahydroindolo[3,2-d][1]benzazepine-12b-carboxylate
CID 102466564
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141083045

Frequently Asked Questions

What is the IUPAC name of (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]?
The IUPAC name of (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene] (CID 15286848) is (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene].
What is the SMILES notation for (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]?
The canonical SMILES for (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene] is CCC1[C@@H]2c3c([nH]c4ccccc34)C3(SCCCS3)[C@H]1CCN2Cc1ccccc1.
What is the InChIKey of (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]?
The InChIKey is LQULUUKOQSMCSV-QYNLNAJJSA-N. The full InChI is InChI=1S/C26H30N2S2/c1-2-19-21-13-14-28(17-18-9-4-3-5-10-18)24(19)23-20-11-6-7-12-22(20)27-25(23)26(21)29-15-8-16-30-26/h3-7,9-12,19,21,24,27H,2,8,13-17H2,1H3/t19?,21-,24+/m0/s1.
What are the key properties of (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]?
(1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene] has a molecular weight of 434.67 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene] is sourced from PubChem (CID 15286848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).