5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C18H27N5O3S — CID 110227267

IUPAC5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)N1CCc2nc3cc(C4CCCN(S(C)(=O)=O)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C18H27N5O3S/c1-12(2)21-8-6-15-14(11-21)18(24)23-17(19-15)9-16(20-23)13-5-4-7-22(10-13)27(3,25)26/h9,12-13,20H,4-8,10-11H2,1-3H3
InChIKeySIPJZOSIHFZZAQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP0.93
Rot. Bonds3

About 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 110227267) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID110227267
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)N1CCc2nc3cc(C4CCCN(S(C)(=O)=O)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C18H27N5O3S/c1-12(2)21-8-6-15-14(11-21)18(24)23-17(19-15)9-16(20-23)13-5-4-7-22(10-13)27(3,25)26/h9,12-13,20H,4-8,10-11H2,1-3H3
InChIKeySIPJZOSIHFZZAQ-UHFFFAOYSA-N
XLogP0.93
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92587689
11-propan-2-yl-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227266
5-[(3S)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92585719
5-[1-(2-methoxyacetyl)piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227083
11-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98043041
11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
CID 71298589
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579350
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553025
5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227246
5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080258
5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92585770
5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92561935

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 110227267) is 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)N1CCc2nc3cc(C4CCCN(S(C)(=O)=O)C4)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is SIPJZOSIHFZZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-12(2)21-8-6-15-14(11-21)18(24)23-17(19-15)9-16(20-23)13-5-4-7-22(10-13)27(3,25)26/h9,12-13,20H,4-8,10-11H2,1-3H3.
What are the key properties of 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 393.51 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 110227267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).