1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

C23H30N4O3S — CID 155993919

IUPAC1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
SMILESCC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccccn3)Cc3ccccc31)N2S(C)(=O)=O
InChIInChI=1S/C23H30N4O3S/c1-18(28)26-14-12-21-10-11-22(27(21)31(2,29)30)17-25(16-20-8-5-6-13-24-20)15-19-7-3-4-9-23(19)26/h3-9,13,21-22H,10-12,14-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyRMIONDGQPDBEPL-YADHBBJMSA-N
MW442.59 g/mol
LogP2.63
Rot. Bonds3

About 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (PubChem CID 155993919) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
PubChem CID155993919
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
SMILESCC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccccn3)Cc3ccccc31)N2S(C)(=O)=O
InChIInChI=1S/C23H30N4O3S/c1-18(28)26-14-12-21-10-11-22(27(21)31(2,29)30)17-25(16-20-8-5-6-13-24-20)15-19-7-3-4-9-23(19)26/h3-9,13,21-22H,10-12,14-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyRMIONDGQPDBEPL-YADHBBJMSA-N
XLogP2.63
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone with MolForge

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Related Compounds

1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one
CID 110063191
1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one
CID 110065912
1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110065573
1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133073810
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one
CID 110073475
1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 155993228
1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 155993234
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(4-chlorophenoxy)ethanone
CID 110073499
(8aR)-2-methyl-7-(pyridin-2-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537104
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
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 110064176
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 47140421

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
The IUPAC name of 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (CID 155993919) is 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.
What is the SMILES notation for 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
The canonical SMILES for 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccccn3)Cc3ccccc31)N2S(C)(=O)=O.
What is the InChIKey of 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
The InChIKey is RMIONDGQPDBEPL-YADHBBJMSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-18(28)26-14-12-21-10-11-22(27(21)31(2,29)30)17-25(16-20-8-5-6-13-24-20)15-19-7-3-4-9-23(19)26/h3-9,13,21-22H,10-12,14-17H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone has a molecular weight of 442.59 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is sourced from PubChem (CID 155993919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).