2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C27H37N3O6S — CID 110063896

IUPAC2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(C)C)CCN(C(=O)CS(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21
InChIInChI=1S/C27H37N3O6S/c1-21(2)28-14-7-15-30(26(31)19-35-3)25-9-6-5-8-22(25)18-29(17-16-28)27(32)20-37(33,34)24-12-10-23(36-4)11-13-24/h5-6,8-13,21H,7,14-20H2,1-4H3
InChIKeyOZFLRCPWFKDKOE-UHFFFAOYSA-N
MW531.68 g/mol
LogP2.59
Rot. Bonds7

About 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 110063896) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID110063896
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Name2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(C)C)CCN(C(=O)CS(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21
InChIInChI=1S/C27H37N3O6S/c1-21(2)28-14-7-15-30(26(31)19-35-3)25-9-6-5-8-22(25)18-29(17-16-28)27(32)20-37(33,34)24-12-10-23(36-4)11-13-24/h5-6,8-13,21H,7,14-20H2,1-4H3
InChIKeyOZFLRCPWFKDKOE-UHFFFAOYSA-N
XLogP2.59
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-(oxan-4-yl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133071649
4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063895
1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133073158
3-(3-fluorophenoxy)-1-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]propan-1-one
CID 110074474
1-[9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 110065613
5-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-1,3-dimethylbenzimidazol-2-one
CID 133071059
1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one
CID 110063912
1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone
CID 133071045
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 15462790
1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 133072832
1-[9-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133068606

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 110063896) is 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CS(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21.
What is the InChIKey of 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is OZFLRCPWFKDKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-21(2)28-14-7-15-30(26(31)19-35-3)25-9-6-5-8-22(25)18-29(17-16-28)27(32)20-37(33,34)24-12-10-23(36-4)11-13-24/h5-6,8-13,21H,7,14-20H2,1-4H3.
What are the key properties of 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 531.68 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 110063896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).