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

C18H23N3O5S — CID 8549055

IUPACmethyl 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
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)C[C@@H](C)N4C(=O)CC3)CC1
InChIInChI=1S/C18H23N3O5S/c1-12-9-14-11-15(10-13-3-4-16(22)21(12)17(13)14)27(24,25)20-7-5-19(6-8-20)18(23)26-2/h10-12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyGSIOQFVCOBZQAP-GFCCVEGCSA-N
MW393.47 g/mol
LogP0.98
Rot. Bonds2

About 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

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 (PubChem CID 8549055) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID8549055
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Namemethyl 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
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)C[C@@H](C)N4C(=O)CC3)CC1
InChIInChI=1S/C18H23N3O5S/c1-12-9-14-11-15(10-13-3-4-16(22)21(12)17(13)14)27(24,25)20-7-5-19(6-8-20)18(23)26-2/h10-12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyGSIOQFVCOBZQAP-GFCCVEGCSA-N
XLogP0.98
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
(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
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
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
methyl 4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]piperazine-1-carboxylate
CID 110818534
methyl 4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 110818526
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818549
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)C[C@@H](C)N4C(=O)CC3)CC1.
What is the InChIKey of 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?
The InChIKey is GSIOQFVCOBZQAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12-9-14-11-15(10-13-3-4-16(22)21(12)17(13)14)27(24,25)20-7-5-19(6-8-20)18(23)26-2/h10-12H,3-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 393.47 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8549055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).