4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide

C24H22N6O2S — CID 135998718

IUPAC4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
SMILESCc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H22N6O2S/c1-15-21-22(17-9-11-33(31,32)12-10-17)27-23-19(14-26-30(23)24(21)29-28-15)18-7-8-20(25-13-18)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12H2,1H3,(H,28,29)
InChIKeyHNXDCKVZVMADCY-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.94
Rot. Bonds3

About 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide

4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide (PubChem CID 135998718) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
PubChem CID135998718
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
SMILESCc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H22N6O2S/c1-15-21-22(17-9-11-33(31,32)12-10-17)27-23-19(14-26-30(23)24(21)29-28-15)18-7-8-20(25-13-18)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12H2,1H3,(H,28,29)
InChIKeyHNXDCKVZVMADCY-UHFFFAOYSA-N
XLogP3.94
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide (CID 135998718) is 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide is Cc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The InChIKey is HNXDCKVZVMADCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-15-21-22(17-9-11-33(31,32)12-10-17)27-23-19(14-26-30(23)24(21)29-28-15)18-7-8-20(25-13-18)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12H2,1H3,(H,28,29).
What are the key properties of 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide has a molecular weight of 458.55 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide is sourced from PubChem (CID 135998718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).