(2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C21H29N3O4S — CID 8548876

IUPAC(2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCCCCC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)C[C@@H](C)N4C(=O)CC3)CC1
InChIInChI=1S/C21H29N3O4S/c1-3-4-5-19(25)22-8-10-23(11-9-22)29(27,28)18-13-16-6-7-20(26)24-15(2)12-17(14-18)21(16)24/h13-15H,3-12H2,1-2H3/t15-/m1/s1
InChIKeySGSBJMMPPXHOLO-OAHLLOKOSA-N
MW419.55 g/mol
LogP1.93
Rot. Bonds5

About (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

(2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 8548876) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name(2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID8548876
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name(2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCCCCC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)C[C@@H](C)N4C(=O)CC3)CC1
InChIInChI=1S/C21H29N3O4S/c1-3-4-5-19(25)22-8-10-23(11-9-22)29(27,28)18-13-16-6-7-20(26)24-15(2)12-17(14-18)21(16)24/h13-15H,3-12H2,1-2H3/t15-/m1/s1
InChIKeySGSBJMMPPXHOLO-OAHLLOKOSA-N
XLogP1.93
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Related Compounds

(2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 8548940
methyl 4-[[(2R)-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]sulfonyl]piperazine-1-carboxylate
CID 8549055
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate
CID 8548834
1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 8548876) is (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is CCCCC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)C[C@@H](C)N4C(=O)CC3)CC1.
What is the InChIKey of (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is SGSBJMMPPXHOLO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-3-4-5-19(25)22-8-10-23(11-9-22)29(27,28)18-13-16-6-7-20(26)24-15(2)12-17(14-18)21(16)24/h13-15H,3-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
(2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 419.55 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 8548876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).