3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine

C21H21N5O — CID 156844696

IUPAC3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
SMILESc1cnn(-c2ccc3c(c2)COc2nc(N4C[C@H]5CNC[C@H]5C4)ccc2-3)c1
InChIInChI=1S/C21H21N5O/c1-6-23-26(7-1)17-2-3-18-14(8-17)13-27-21-19(18)4-5-20(24-21)25-11-15-9-22-10-16(15)12-25/h1-8,15-16,22H,9-13H2/t15-,16+
InChIKeyYZKDAHJMRFODEY-IYBDPMFKSA-N
MW359.43 g/mol
LogP2.48
Rot. Bonds2

About 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine

3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine (PubChem CID 156844696) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
PubChem CID156844696
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
SMILESc1cnn(-c2ccc3c(c2)COc2nc(N4C[C@H]5CNC[C@H]5C4)ccc2-3)c1
InChIInChI=1S/C21H21N5O/c1-6-23-26(7-1)17-2-3-18-14(8-17)13-27-21-19(18)4-5-20(24-21)25-11-15-9-22-10-16(15)12-25/h1-8,15-16,22H,9-13H2/t15-,16+
InChIKeyYZKDAHJMRFODEY-IYBDPMFKSA-N
XLogP2.48
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine (CID 156844696) is 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine is c1cnn(-c2ccc3c(c2)COc2nc(N4C[C@H]5CNC[C@H]5C4)ccc2-3)c1.
What is the InChIKey of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?
The InChIKey is YZKDAHJMRFODEY-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H21N5O/c1-6-23-26(7-1)17-2-3-18-14(8-17)13-27-21-19(18)4-5-20(24-21)25-11-15-9-22-10-16(15)12-25/h1-8,15-16,22H,9-13H2/t15-,16+.
What are the key properties of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine has a molecular weight of 359.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 156844696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).