4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

C21H19N5O3S — CID 177147285

IUPAC4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCN1C2CCC1CN(c1ncc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3n1)C2
InChIInChI=1S/C21H19N5O3S/c1-24-11-6-7-12(24)10-25(9-11)21-22-8-13-17(27)16(20(28)29)19-26(18(13)23-21)14-4-2-3-5-15(14)30-19/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,28,29)
InChIKeyVTBMUJBLWZDIPS-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.44
Rot. Bonds2

About 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (PubChem CID 177147285) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.

Molecular Properties

Compound Name4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
PubChem CID177147285
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCN1C2CCC1CN(c1ncc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3n1)C2
InChIInChI=1S/C21H19N5O3S/c1-24-11-6-7-12(24)10-25(9-11)21-22-8-13-17(27)16(20(28)29)19-26(18(13)23-21)14-4-2-3-5-15(14)30-19/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,28,29)
InChIKeyVTBMUJBLWZDIPS-UHFFFAOYSA-N
XLogP2.44
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The IUPAC name of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (CID 177147285) is 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.
What is the SMILES notation for 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The canonical SMILES for 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is CN1C2CCC1CN(c1ncc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3n1)C2.
What is the InChIKey of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The InChIKey is VTBMUJBLWZDIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-24-11-6-7-12(24)10-25(9-11)21-22-8-13-17(27)16(20(28)29)19-26(18(13)23-21)14-4-2-3-5-15(14)30-19/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,28,29).
What are the key properties of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid has a molecular weight of 421.48 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is sourced from PubChem (CID 177147285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).