[(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

C13H19N5O — CID 118555833

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
SMILESO=C(C1CCc2n[nH]nc2C1)N1C[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C13H19N5O/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)/t8?,9-,10-/m1/s1
InChIKeyKMRPCAUQACRTMC-VXRWAFEHSA-N
MW261.33 g/mol
LogP-0.41
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

[(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 (PubChem CID 118555833) has the molecular formula C13H19N5O and a molecular weight of 261.33 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.

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
PubChem CID118555833
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
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
SMILESO=C(C1CCc2n[nH]nc2C1)N1C[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C13H19N5O/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)/t8?,9-,10-/m1/s1
InChIKeyKMRPCAUQACRTMC-VXRWAFEHSA-N
XLogP-0.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
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 (CID 118555833) 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.
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?
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 is 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?
The InChIKey is KMRPCAUQACRTMC-VXRWAFEHSA-N. The full InChI is InChI=1S/C13H19N5O/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)/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?
[(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 has a molecular weight of 261.33 g/mol, XLogP of -0.41, 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 is sourced from PubChem (CID 118555833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).