N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide

C20H21BrN6O2S — CID 167139066

IUPACN-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide
SMILESCC1(C)CCCN1CCC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C20H21BrN6O2S/c1-20(2)5-3-6-26(20)7-4-14(28)23-11-8-12-16(22-9-11)17-15(18(29)24-12)19-27(25-17)10-13(21)30-19/h8-10H,3-7H2,1-2H3,(H,23,28)(H,24,29)
InChIKeySJJJHDVQAZBGND-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.75
Rot. Bonds4

About N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide

N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide (PubChem CID 167139066) has the molecular formula C20H21BrN6O2S and a molecular weight of 489.40 g/mol. Its IUPAC name is N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide
PubChem CID167139066
Molecular FormulaC20H21BrN6O2S
Molecular Weight489.40 g/mol
Exact Mass488.06
IUPAC NameN-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide
SMILESCC1(C)CCCN1CCC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C20H21BrN6O2S/c1-20(2)5-3-6-26(20)7-4-14(28)23-11-8-12-16(22-9-11)17-15(18(29)24-12)19-27(25-17)10-13(21)30-19/h8-10H,3-7H2,1-2H3,(H,23,28)(H,24,29)
InChIKeySJJJHDVQAZBGND-UHFFFAOYSA-N
XLogP3.75
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide with MolForge

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Related Compounds

3-(4-azaspiro[2.4]heptan-4-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]propanamide
CID 167138919
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide
CID 164547321
N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 167138991
4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid
CID 167139214
2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167138793
13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid
CID 167139030
2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167139053
2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167138790
N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(propylamino)acetamide
CID 164547638
2-[(2S)-2-methylmorpholin-4-yl]-N-[9-oxo-13-(1H-pyrrol-3-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 164547936
2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167138910
N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 164548268

Frequently Asked Questions

What is the IUPAC name of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide?
The IUPAC name of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide (CID 167139066) is N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide?
The canonical SMILES for N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide is CC1(C)CCCN1CCC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12.
What is the InChIKey of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide?
The InChIKey is SJJJHDVQAZBGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O2S/c1-20(2)5-3-6-26(20)7-4-14(28)23-11-8-12-16(22-9-11)17-15(18(29)24-12)19-27(25-17)10-13(21)30-19/h8-10H,3-7H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide?
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide has a molecular weight of 489.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide is sourced from PubChem (CID 167139066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).