[1-acetyl-5-[10-bromo-3-methyl-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

C24H24BrN5O5S — CID 123203101

IUPAC[1-acetyl-5-[10-bromo-3-methyl-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(Br)c3cnc4c(c(C)cn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
InChIInChI=1S/C24H24BrN5O5S/c1-13-5-7-18(8-6-13)36(33,34)29-11-14(2)21-24(29)26-10-20-22(25)27-23(30(20)21)19-9-17(35-16(4)32)12-28(19)15(3)31/h5-8,10-11,17,19H,9,12H2,1-4H3
InChIKeyXPKVDQKLTOMACL-UHFFFAOYSA-N
MW574.46 g/mol
LogP3.53
Rot. Bonds4

About [1-acetyl-5-[10-bromo-3-methyl-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-bromo-3-methyl-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 123203101) has the molecular formula C24H24BrN5O5S and a molecular weight of 574.46 g/mol. Its IUPAC name is [1-acetyl-5-[10-bromo-3-methyl-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-bromo-3-methyl-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 CID123203101
Molecular FormulaC24H24BrN5O5S
Molecular Weight574.46 g/mol
Exact Mass573.07
IUPAC Name[1-acetyl-5-[10-bromo-3-methyl-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(Br)c3cnc4c(c(C)cn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
InChIInChI=1S/C24H24BrN5O5S/c1-13-5-7-18(8-6-13)36(33,34)29-11-14(2)21-24(29)26-10-20-22(25)27-23(30(20)21)19-9-17(35-16(4)32)12-28(19)15(3)31/h5-8,10-11,17,19H,9,12H2,1-4H3
InChIKeyXPKVDQKLTOMACL-UHFFFAOYSA-N
XLogP3.53
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-acetyl-5-[10-bromo-3-methyl-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

[1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-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 123738837
[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] ethanimidate
CID 123152597
[(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-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;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide
CID 159608679
[(3R,5R)-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;(3R,5R)-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-ol
CID 161193272
(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 8829281
[(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 159408393
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate
CID 140565771
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde
CID 58382317
1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
CID 161088350

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-5-[10-bromo-3-methyl-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-bromo-3-methyl-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 123203101) is [1-acetyl-5-[10-bromo-3-methyl-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-bromo-3-methyl-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-bromo-3-methyl-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(Br)c3cnc4c(c(C)cn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.
What is the InChIKey of [1-acetyl-5-[10-bromo-3-methyl-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 XPKVDQKLTOMACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O5S/c1-13-5-7-18(8-6-13)36(33,34)29-11-14(2)21-24(29)26-10-20-22(25)27-23(30(20)21)19-9-17(35-16(4)32)12-28(19)15(3)31/h5-8,10-11,17,19H,9,12H2,1-4H3.
What are the key properties of [1-acetyl-5-[10-bromo-3-methyl-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-bromo-3-methyl-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 574.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-5-[10-bromo-3-methyl-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 123203101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).