14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C28H32N6O5S — CID 56593141

IUPAC14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc3c(=O)c2c1
InChIInChI=1S/C28H32N6O5S/c1-33(17-24-18-38-10-11-39-24)40(36,37)32-22-4-2-19-3-5-27-26(28(35)25(19)13-22)12-20(14-30-27)21-15-31-34(16-21)23-6-8-29-9-7-23/h2-5,12-16,23-24,29,32H,6-11,17-18H2,1H3/t24-/m1/s1
InChIKeyIVWIPVHBADPMSP-XMMPIXPASA-N
MW564.67 g/mol
LogP2.54
Rot. Bonds7

About 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 56593141) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID56593141
Molecular FormulaC28H32N6O5S
Molecular Weight564.67 g/mol
Exact Mass564.22
IUPAC Name14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc3c(=O)c2c1
InChIInChI=1S/C28H32N6O5S/c1-33(17-24-18-38-10-11-39-24)40(36,37)32-22-4-2-19-3-5-27-26(28(35)25(19)13-22)12-20(14-30-27)21-15-31-34(16-21)23-6-8-29-9-7-23/h2-5,12-16,23-24,29,32H,6-11,17-18H2,1H3/t24-/m1/s1
InChIKeyIVWIPVHBADPMSP-XMMPIXPASA-N
XLogP2.54
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 56593141) is 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc3c(=O)c2c1.
What is the InChIKey of 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is IVWIPVHBADPMSP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-33(17-24-18-38-10-11-39-24)40(36,37)32-22-4-2-19-3-5-27-26(28(35)25(19)13-22)12-20(14-30-27)21-15-31-34(16-21)23-6-8-29-9-7-23/h2-5,12-16,23-24,29,32H,6-11,17-18H2,1H3/t24-/m1/s1.
What are the key properties of 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 564.67 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 56593141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).