[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate

C31H29N5O7S — CID 123426476

IUPAC[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CC(c2nc(-c3ccc4c(c3)OCCO4)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
InChIInChI=1S/C31H29N5O7S/c1-18-4-7-23(8-5-18)44(39,40)35-11-10-24-30(35)32-16-26-29(21-6-9-27-28(14-21)42-13-12-41-27)33-31(36(24)26)25-15-22(43-20(3)38)17-34(25)19(2)37/h4-11,14,16,22,25H,12-13,15,17H2,1-3H3
InChIKeyGLRYNTGGGPRITH-UHFFFAOYSA-N
MW615.67 g/mol
LogP3.89
Rot. Bonds5

About [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate

[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate (PubChem CID 123426476) has the molecular formula C31H29N5O7S and a molecular weight of 615.67 g/mol. Its IUPAC name is [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate
PubChem CID123426476
Molecular FormulaC31H29N5O7S
Molecular Weight615.67 g/mol
Exact Mass615.18
IUPAC Name[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CC(c2nc(-c3ccc4c(c3)OCCO4)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
InChIInChI=1S/C31H29N5O7S/c1-18-4-7-23(8-5-18)44(39,40)35-11-10-24-30(35)32-16-26-29(21-6-9-27-28(14-21)42-13-12-41-27)33-31(36(24)26)25-15-22(43-20(3)38)17-34(25)19(2)37/h4-11,14,16,22,25H,12-13,15,17H2,1-3H3
InChIKeyGLRYNTGGGPRITH-UHFFFAOYSA-N
XLogP3.89
TPSA134.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-6-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]imidazo[1,2-a]pyridine
CID 155515423
6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridine
CID 155521310
(4S)-4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyridin-7-yl-2-oxazolidinone
CID 58229190
2-[5,6-dimethoxy-1-(2-morpholin-4-ylethyl)-1H-indol-3-yl]-5-fluoro-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 67147549
2-[4-[3-[5,6-Dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate
CID 67147739
3-[5-Fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid
CID 67996959
Tert-butyl 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylate
CID 68466959
3-[3-(3-Fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid
CID 152465123
methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626473
(2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769608
2-[[2-[2,6-Difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769609
Methyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 175577640

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?
The IUPAC name of [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate (CID 123426476) is [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate is CC(=O)OC1CC(c2nc(-c3ccc4c(c3)OCCO4)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.
What is the InChIKey of [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?
The InChIKey is GLRYNTGGGPRITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O7S/c1-18-4-7-23(8-5-18)44(39,40)35-11-10-24-30(35)32-16-26-29(21-6-9-27-28(14-21)42-13-12-41-27)33-31(36(24)26)25-15-22(43-20(3)38)17-34(25)19(2)37/h4-11,14,16,22,25H,12-13,15,17H2,1-3H3.
What are the key properties of [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?
[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate has a molecular weight of 615.67 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 123426476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).