1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C27H38N4O3S — CID 110063172

IUPAC1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(S(C)(=O)=O)CCN(C2CCN(Cc3ccccc3)CC2)Cc2ccccc21
InChIInChI=1S/C27H38N4O3S/c1-23(32)31-16-8-15-30(35(2,33)34)20-19-29(22-25-11-6-7-12-27(25)31)26-13-17-28(18-14-26)21-24-9-4-3-5-10-24/h3-7,9-12,26H,8,13-22H2,1-2H3
InChIKeyGWVBXPPXIGQRSY-UHFFFAOYSA-N
MW498.69 g/mol
LogP3.17
Rot. Bonds4

About 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 110063172) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID110063172
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(S(C)(=O)=O)CCN(C2CCN(Cc3ccccc3)CC2)Cc2ccccc21
InChIInChI=1S/C27H38N4O3S/c1-23(32)31-16-8-15-30(35(2,33)34)20-19-29(22-25-11-6-7-12-27(25)31)26-13-17-28(18-14-26)21-24-9-4-3-5-10-24/h3-7,9-12,26H,8,13-22H2,1-2H3
InChIKeyGWVBXPPXIGQRSY-UHFFFAOYSA-N
XLogP3.17
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 110063172) is 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(S(C)(=O)=O)CCN(C2CCN(Cc3ccccc3)CC2)Cc2ccccc21.
What is the InChIKey of 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is GWVBXPPXIGQRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-23(32)31-16-8-15-30(35(2,33)34)20-19-29(22-25-11-6-7-12-27(25)31)26-13-17-28(18-14-26)21-24-9-4-3-5-10-24/h3-7,9-12,26H,8,13-22H2,1-2H3.
What are the key properties of 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 498.69 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 110063172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).