5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine

C13H14ClN5 — CID 129387464

IUPAC5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine
SMILESClc1cc2nccnc2c(N2C[C@@H]3CCN[C@@H]3C2)n1
InChIInChI=1S/C13H14ClN5/c14-11-5-9-12(17-4-3-16-9)13(18-11)19-6-8-1-2-15-10(8)7-19/h3-5,8,10,15H,1-2,6-7H2/t8-,10+/m0/s1
InChIKeyPSDGTLPMBXMSJQ-WCBMZHEXSA-N
MW275.74 g/mol
LogP1.48
Rot. Bonds1

About 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine

5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine (PubChem CID 129387464) has the molecular formula C13H14ClN5 and a molecular weight of 275.74 g/mol. Its IUPAC name is 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine
PubChem CID129387464
Molecular FormulaC13H14ClN5
Molecular Weight275.74 g/mol
Exact Mass275.09
IUPAC Name5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine
SMILESClc1cc2nccnc2c(N2C[C@@H]3CCN[C@@H]3C2)n1
InChIInChI=1S/C13H14ClN5/c14-11-5-9-12(17-4-3-16-9)13(18-11)19-6-8-1-2-15-10(8)7-19/h3-5,8,10,15H,1-2,6-7H2/t8-,10+/m0/s1
InChIKeyPSDGTLPMBXMSJQ-WCBMZHEXSA-N
XLogP1.48
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine?
The IUPAC name of 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine (CID 129387464) is 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine.
What is the SMILES notation for 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine?
The canonical SMILES for 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine is Clc1cc2nccnc2c(N2C[C@@H]3CCN[C@@H]3C2)n1.
What is the InChIKey of 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine?
The InChIKey is PSDGTLPMBXMSJQ-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H14ClN5/c14-11-5-9-12(17-4-3-16-9)13(18-11)19-6-8-1-2-15-10(8)7-19/h3-5,8,10,15H,1-2,6-7H2/t8-,10+/m0/s1.
What are the key properties of 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine?
5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine has a molecular weight of 275.74 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine is sourced from PubChem (CID 129387464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).