(1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]

C22H28N2S2 — CID 10548101

IUPAC(1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]
SMILESCC[C@]12CCCN3CC[C@]4(C(=Nc5ccccc54)C4(C1)SCCCS4)[C@@H]32
InChIInChI=1S/C22H28N2S2/c1-2-20-9-5-11-24-12-10-21(19(20)24)16-7-3-4-8-17(16)23-18(21)22(15-20)25-13-6-14-26-22/h3-4,7-8,19H,2,5-6,9-15H2,1H3/t19-,20-,21-/m0/s1
InChIKeyUAKZOPULVFESJS-ACRUOGEOSA-N
MW384.61 g/mol
LogP5.25
Rot. Bonds1

About (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]

(1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene] (PubChem CID 10548101) has the molecular formula C22H28N2S2 and a molecular weight of 384.61 g/mol. Its IUPAC name is (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene].

Molecular Properties

Compound Name(1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]
PubChem CID10548101
Molecular FormulaC22H28N2S2
Molecular Weight384.61 g/mol
Exact Mass384.17
IUPAC Name(1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]
SMILESCC[C@]12CCCN3CC[C@]4(C(=Nc5ccccc54)C4(C1)SCCCS4)[C@@H]32
InChIInChI=1S/C22H28N2S2/c1-2-20-9-5-11-24-12-10-21(19(20)24)16-7-3-4-8-17(16)23-18(21)22(15-20)25-13-6-14-26-22/h3-4,7-8,19H,2,5-6,9-15H2,1H3/t19-,20-,21-/m0/s1
InChIKeyUAKZOPULVFESJS-ACRUOGEOSA-N
XLogP5.25
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene] with MolForge

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Related Compounds

(1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene
CID 22295680
(1S,12R,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8-tetraene
CID 21141188
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
CID 139050168
(1S,9S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
CID 10085201
methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11210355
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
(1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
CID 11065390
12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]
CID 75220741
methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 67770098
methyl (1S,9S,10S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 10427389

Frequently Asked Questions

What is the IUPAC name of (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]?
The IUPAC name of (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene] (CID 10548101) is (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene].
What is the SMILES notation for (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]?
The canonical SMILES for (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene] is CC[C@]12CCCN3CC[C@]4(C(=Nc5ccccc54)C4(C1)SCCCS4)[C@@H]32.
What is the InChIKey of (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]?
The InChIKey is UAKZOPULVFESJS-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H28N2S2/c1-2-20-9-5-11-24-12-10-21(19(20)24)16-7-3-4-8-17(16)23-18(21)22(15-20)25-13-6-14-26-22/h3-4,7-8,19H,2,5-6,9-15H2,1H3/t19-,20-,21-/m0/s1.
What are the key properties of (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]?
(1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene] has a molecular weight of 384.61 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene] is sourced from PubChem (CID 10548101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).