11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid

C17H21BrN4O2S — CID 175591191

IUPAC11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid
SMILESCCCCc1nc2c(NC(C)(C)C)nc3cc(Br)sc3c2n1C(=O)O
InChIInChI=1S/C17H21BrN4O2S/c1-5-6-7-11-20-12-13(22(11)16(23)24)14-9(8-10(18)25-14)19-15(12)21-17(2,3)4/h8H,5-7H2,1-4H3,(H,19,21)(H,23,24)
InChIKeyQXWJPJMPCLVHHH-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.49
Rot. Bonds4

About 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid

11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid (PubChem CID 175591191) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid.

Molecular Properties

Compound Name11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid
PubChem CID175591191
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid
SMILESCCCCc1nc2c(NC(C)(C)C)nc3cc(Br)sc3c2n1C(=O)O
InChIInChI=1S/C17H21BrN4O2S/c1-5-6-7-11-20-12-13(22(11)16(23)24)14-9(8-10(18)25-14)19-15(12)21-17(2,3)4/h8H,5-7H2,1-4H3,(H,19,21)(H,23,24)
InChIKeyQXWJPJMPCLVHHH-UHFFFAOYSA-N
XLogP5.49
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid?
The IUPAC name of 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid (CID 175591191) is 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid.
What is the SMILES notation for 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid?
The canonical SMILES for 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid is CCCCc1nc2c(NC(C)(C)C)nc3cc(Br)sc3c2n1C(=O)O.
What is the InChIKey of 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid?
The InChIKey is QXWJPJMPCLVHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-5-6-7-11-20-12-13(22(11)16(23)24)14-9(8-10(18)25-14)19-15(12)21-17(2,3)4/h8H,5-7H2,1-4H3,(H,19,21)(H,23,24).
What are the key properties of 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid?
11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid has a molecular weight of 425.35 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid is sourced from PubChem (CID 175591191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).