[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride

C13H20ClN5O — CID 118555832

IUPAC[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCc2n[nH]nc2C1)N1C[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C13H19N5O.ClH/c19-13(18-6-9-4-14-5-10(9)7-18)8-1-2-11-12(3-8)16-17-15-11;/h8-10,14H,1-7H2,(H,15,16,17);1H/t8?,9-,10-;/m1./s1
InChIKeyCIWFYOWRCZRDRU-VTTLXFHQSA-N
MW297.79 g/mol
LogP0.01
Rot. Bonds1

About [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride

[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride (PubChem CID 118555832) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride
PubChem CID118555832
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCc2n[nH]nc2C1)N1C[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C13H19N5O.ClH/c19-13(18-6-9-4-14-5-10(9)7-18)8-1-2-11-12(3-8)16-17-15-11;/h8-10,14H,1-7H2,(H,15,16,17);1H/t8?,9-,10-;/m1./s1
InChIKeyCIWFYOWRCZRDRU-VTTLXFHQSA-N
XLogP0.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride (CID 118555832) is [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride is Cl.O=C(C1CCc2n[nH]nc2C1)N1C[C@H]2CNC[C@@H]2C1.
What is the InChIKey of [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride?
The InChIKey is CIWFYOWRCZRDRU-VTTLXFHQSA-N. The full InChI is InChI=1S/C13H19N5O.ClH/c19-13(18-6-9-4-14-5-10(9)7-18)8-1-2-11-12(3-8)16-17-15-11;/h8-10,14H,1-7H2,(H,15,16,17);1H/t8?,9-,10-;/m1./s1.
What are the key properties of [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride?
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride has a molecular weight of 297.79 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 118555832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).