3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide

C20H23N3O5S — CID 154454907

IUPAC3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
SMILESCCS(=O)(=O)Cc1cn2cc(C(N)=O)c(=O)c3cc(CN4CCOCC4)cc1c32
InChIInChI=1S/C20H23N3O5S/c1-2-29(26,27)12-14-10-23-11-17(20(21)25)19(24)16-8-13(7-15(14)18(16)23)9-22-3-5-28-6-4-22/h7-8,10-11H,2-6,9,12H2,1H3,(H2,21,25)
InChIKeyZGWILTMTXGSTQK-UHFFFAOYSA-N
MW417.49 g/mol
LogP0.76
Rot. Bonds6

About 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide

3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide (PubChem CID 154454907) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide.

Molecular Properties

Compound Name3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
PubChem CID154454907
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
SMILESCCS(=O)(=O)Cc1cn2cc(C(N)=O)c(=O)c3cc(CN4CCOCC4)cc1c32
InChIInChI=1S/C20H23N3O5S/c1-2-29(26,27)12-14-10-23-11-17(20(21)25)19(24)16-8-13(7-15(14)18(16)23)9-22-3-5-28-6-4-22/h7-8,10-11H,2-6,9,12H2,1H3,(H2,21,25)
InChIKeyZGWILTMTXGSTQK-UHFFFAOYSA-N
XLogP0.76
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 10119971
N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
CID 139979515
11-methyl-7-(morpholin-4-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 20719725
N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
CID 139979560
N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxamide
CID 10183521
N-[(4-chlorophenyl)methyl]-2,6-bis(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 46887489
2-[10-[(4-chlorophenyl)methylcarbamoyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-2-yl]acetic acid
CID 171342021
4-[(4-fluorosulfonyloxy-3,5-dimethylphenyl)methyl]morpholine
CID 154879948
1-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 174752138
N-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 10279169
N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10120156
N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide
CID 10210317

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
The IUPAC name of 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide (CID 154454907) is 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide.
What is the SMILES notation for 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
The canonical SMILES for 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide is CCS(=O)(=O)Cc1cn2cc(C(N)=O)c(=O)c3cc(CN4CCOCC4)cc1c32.
What is the InChIKey of 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
The InChIKey is ZGWILTMTXGSTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-2-29(26,27)12-14-10-23-11-17(20(21)25)19(24)16-8-13(7-15(14)18(16)23)9-22-3-5-28-6-4-22/h7-8,10-11H,2-6,9,12H2,1H3,(H2,21,25).
What are the key properties of 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide is sourced from PubChem (CID 154454907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).