4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 177147325

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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
SMILESO=C(O)c1c(=O)c2cnc(N3CCN4CCCC4C3)nc2n2c1sc1ccccc12
InChIInChI=1S/C21H19N5O3S/c27-17-13-10-22-21(25-9-8-24-7-3-4-12(24)11-25)23-18(13)26-14-5-1-2-6-15(14)30-19(26)16(17)20(28)29/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,28,29)
InChIKeyWBDWFXOVONBAHZ-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.44
Rot. Bonds2

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 177147325) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 CID177147325
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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
SMILESO=C(O)c1c(=O)c2cnc(N3CCN4CCCC4C3)nc2n2c1sc1ccccc12
InChIInChI=1S/C21H19N5O3S/c27-17-13-10-22-21(25-9-8-24-7-3-4-12(24)11-25)23-18(13)26-14-5-1-2-6-15(14)30-19(26)16(17)20(28)29/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,28,29)
InChIKeyWBDWFXOVONBAHZ-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 177147325) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 O=C(O)c1c(=O)c2cnc(N3CCN4CCCC4C3)nc2n2c1sc1ccccc12.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 WBDWFXOVONBAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c27-17-13-10-22-21(25-9-8-24-7-3-4-12(24)11-25)23-18(13)26-14-5-1-2-6-15(14)30-19(26)16(17)20(28)29/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,28,29).
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 177147325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).