3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene

C26H32N4O3S — CID 70890917

IUPAC3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene
SMILESCCS(=O)(=O)c1cccc(C2=CN=C(OCC3CCN(C)CC3)C3Nc4ncc(C)cc4C23)c1
InChIInChI=1S/C26H32N4O3S/c1-4-34(31,32)20-7-5-6-19(13-20)22-15-28-26(33-16-18-8-10-30(3)11-9-18)24-23(22)21-12-17(2)14-27-25(21)29-24/h5-7,12-15,18,23-24H,4,8-11,16H2,1-3H3,(H,27,29)
InChIKeyCKLHZZHYPOPHRI-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.87
Rot. Bonds5

About 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene

3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene (PubChem CID 70890917) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene.

Molecular Properties

Compound Name3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene
PubChem CID70890917
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene
SMILESCCS(=O)(=O)c1cccc(C2=CN=C(OCC3CCN(C)CC3)C3Nc4ncc(C)cc4C23)c1
InChIInChI=1S/C26H32N4O3S/c1-4-34(31,32)20-7-5-6-19(13-20)22-15-28-26(33-16-18-8-10-30(3)11-9-18)24-23(22)21-12-17(2)14-27-25(21)29-24/h5-7,12-15,18,23-24H,4,8-11,16H2,1-3H3,(H,27,29)
InChIKeyCKLHZZHYPOPHRI-UHFFFAOYSA-N
XLogP3.87
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene?
The IUPAC name of 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene (CID 70890917) is 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene.
What is the SMILES notation for 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene?
The canonical SMILES for 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene is CCS(=O)(=O)c1cccc(C2=CN=C(OCC3CCN(C)CC3)C3Nc4ncc(C)cc4C23)c1.
What is the InChIKey of 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene?
The InChIKey is CKLHZZHYPOPHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-4-34(31,32)20-7-5-6-19(13-20)22-15-28-26(33-16-18-8-10-30(3)11-9-18)24-23(22)21-12-17(2)14-27-25(21)29-24/h5-7,12-15,18,23-24H,4,8-11,16H2,1-3H3,(H,27,29).
What are the key properties of 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene?
3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene has a molecular weight of 480.63 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene is sourced from PubChem (CID 70890917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).