tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium

C21H28IN5O2S — CID 174004892

IUPACtert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
SMILESC[C@@H]1OCC2(CCN(c3nc4ccc(I)c5ncc3n45)CC2)[C@@H]1N[S+]([O-])C(C)(C)C
InChIInChI=1S/C21H28IN5O2S/c1-13-17(25-30(28)20(2,3)4)21(12-29-13)7-9-26(10-8-21)19-15-11-23-18-14(22)5-6-16(24-19)27(15)18/h5-6,11,13,17,25H,7-10,12H2,1-4H3/t13-,17+,30?/m0/s1
InChIKeyVVGSXTGRDYSHHQ-BZYYPRFCSA-N
MW541.46 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium

tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium (PubChem CID 174004892) has the molecular formula C21H28IN5O2S and a molecular weight of 541.46 g/mol. Its IUPAC name is tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
PubChem CID174004892
Molecular FormulaC21H28IN5O2S
Molecular Weight541.46 g/mol
Exact Mass541.10
IUPAC Nametert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
SMILESC[C@@H]1OCC2(CCN(c3nc4ccc(I)c5ncc3n45)CC2)[C@@H]1N[S+]([O-])C(C)(C)C
InChIInChI=1S/C21H28IN5O2S/c1-13-17(25-30(28)20(2,3)4)21(12-29-13)7-9-26(10-8-21)19-15-11-23-18-14(22)5-6-16(24-19)27(15)18/h5-6,11,13,17,25H,7-10,12H2,1-4H3/t13-,17+,30?/m0/s1
InChIKeyVVGSXTGRDYSHHQ-BZYYPRFCSA-N
XLogP3.35
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium (CID 174004892) is tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium is C[C@@H]1OCC2(CCN(c3nc4ccc(I)c5ncc3n45)CC2)[C@@H]1N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?
The InChIKey is VVGSXTGRDYSHHQ-BZYYPRFCSA-N. The full InChI is InChI=1S/C21H28IN5O2S/c1-13-17(25-30(28)20(2,3)4)21(12-29-13)7-9-26(10-8-21)19-15-11-23-18-14(22)5-6-16(24-19)27(15)18/h5-6,11,13,17,25H,7-10,12H2,1-4H3/t13-,17+,30?/m0/s1.
What are the key properties of tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?
tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium has a molecular weight of 541.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174004892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).