3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one

C22H24N6OS — CID 56685137

IUPAC3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCc1ccc(C)c(-c2cc3c4nnc(CCC(=O)N5CCSCC5)n4ccn3n2)c1
InChIInChI=1S/C22H24N6OS/c1-15-3-4-16(2)17(13-15)18-14-19-22-24-23-20(27(22)7-8-28(19)25-18)5-6-21(29)26-9-11-30-12-10-26/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
InChIKeyYWHCHXXDSOMLFE-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.17
Rot. Bonds4

About 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one

3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 56685137) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one
PubChem CID56685137
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCc1ccc(C)c(-c2cc3c4nnc(CCC(=O)N5CCSCC5)n4ccn3n2)c1
InChIInChI=1S/C22H24N6OS/c1-15-3-4-16(2)17(13-15)18-14-19-22-24-23-20(27(22)7-8-28(19)25-18)5-6-21(29)26-9-11-30-12-10-26/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
InChIKeyYWHCHXXDSOMLFE-UHFFFAOYSA-N
XLogP3.17
TPSA67.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one with MolForge

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Related Compounds

1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide
CID 56685136
3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685132
N-benzyl-3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56685115
N-[(2-chlorophenyl)methyl]-3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56685125
3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-[(4-ethoxyphenyl)methyl]propanamide
CID 56685164
ethyl 4-[3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperazine-1-carboxylate
CID 45499680
1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
CID 56685067
N-cyclopentyl-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786396
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
CID 56685069
N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786449
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685099
N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56684997

Frequently Asked Questions

What is the IUPAC name of 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one (CID 56685137) is 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one is Cc1ccc(C)c(-c2cc3c4nnc(CCC(=O)N5CCSCC5)n4ccn3n2)c1.
What is the InChIKey of 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is YWHCHXXDSOMLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-15-3-4-16(2)17(13-15)18-14-19-22-24-23-20(27(22)7-8-28(19)25-18)5-6-21(29)26-9-11-30-12-10-26/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3.
What are the key properties of 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one?
3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 420.54 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 56685137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).