[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone

C14H15ClN4O — CID 57390145

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone
SMILESO=C(c1nc2ccc(Cl)cc2[nH]1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H15ClN4O/c15-10-1-2-11-12(3-10)18-13(17-11)14(20)19-6-8-4-16-5-9(8)7-19/h1-3,8-9,16H,4-7H2,(H,17,18)/t8-,9+
InChIKeyJBYPDQSOXKLICV-DTORHVGOSA-N
MW290.75 g/mol
LogP1.51
Rot. Bonds1

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone (PubChem CID 57390145) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone
PubChem CID57390145
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone
SMILESO=C(c1nc2ccc(Cl)cc2[nH]1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H15ClN4O/c15-10-1-2-11-12(3-10)18-13(17-11)14(20)19-6-8-4-16-5-9(8)7-19/h1-3,8-9,16H,4-7H2,(H,17,18)/t8-,9+
InChIKeyJBYPDQSOXKLICV-DTORHVGOSA-N
XLogP1.51
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone (CID 57390145) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone is O=C(c1nc2ccc(Cl)cc2[nH]1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone?
The InChIKey is JBYPDQSOXKLICV-DTORHVGOSA-N. The full InChI is InChI=1S/C14H15ClN4O/c15-10-1-2-11-12(3-10)18-13(17-11)14(20)19-6-8-4-16-5-9(8)7-19/h1-3,8-9,16H,4-7H2,(H,17,18)/t8-,9+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone has a molecular weight of 290.75 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 57390145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).