[3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium

C29H35FN6O3S — CID 174271799

IUPAC[3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc([S+]([O-])N5CCC[C@H](F)C5)c4)CC3)cc21
InChIInChI=1S/C29H35FN6O3S/c1-33-26-17-22(7-8-25(26)28(32-33)36-15-11-27(37)31-29(36)38)21-9-13-34(14-10-21)18-20-4-2-6-24(16-20)40(39)35-12-3-5-23(30)19-35/h2,4,6-8,16-17,21,23H,3,5,9-15,18-19H2,1H3,(H,31,37,38)/t23-,40?/m0/s1
InChIKeyKQTBCBPTBSGBOO-RVSAPWAISA-N
MW566.70 g/mol
LogP3.86
Rot. Bonds6

About [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium

[3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium (PubChem CID 174271799) has the molecular formula C29H35FN6O3S and a molecular weight of 566.70 g/mol. Its IUPAC name is [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium.

Molecular Properties

Compound Name[3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium
PubChem CID174271799
Molecular FormulaC29H35FN6O3S
Molecular Weight566.70 g/mol
Exact Mass566.25
IUPAC Name[3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc([S+]([O-])N5CCC[C@H](F)C5)c4)CC3)cc21
InChIInChI=1S/C29H35FN6O3S/c1-33-26-17-22(7-8-25(26)28(32-33)36-15-11-27(37)31-29(36)38)21-9-13-34(14-10-21)18-20-4-2-6-24(16-20)40(39)35-12-3-5-23(30)19-35/h2,4,6-8,16-17,21,23H,3,5,9-15,18-19H2,1H3,(H,31,37,38)/t23-,40?/m0/s1
InChIKeyKQTBCBPTBSGBOO-RVSAPWAISA-N
XLogP3.86
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium?
The IUPAC name of [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium (CID 174271799) is [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium.
What is the SMILES notation for [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium?
The canonical SMILES for [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc([S+]([O-])N5CCC[C@H](F)C5)c4)CC3)cc21.
What is the InChIKey of [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium?
The InChIKey is KQTBCBPTBSGBOO-RVSAPWAISA-N. The full InChI is InChI=1S/C29H35FN6O3S/c1-33-26-17-22(7-8-25(26)28(32-33)36-15-11-27(37)31-29(36)38)21-9-13-34(14-10-21)18-20-4-2-6-24(16-20)40(39)35-12-3-5-23(30)19-35/h2,4,6-8,16-17,21,23H,3,5,9-15,18-19H2,1H3,(H,31,37,38)/t23-,40?/m0/s1.
What are the key properties of [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium?
[3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium has a molecular weight of 566.70 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]phenyl]-[(3S)-3-fluoropiperidin-1-yl]-oxidosulfanium is sourced from PubChem (CID 174271799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).