[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride

C18H21Cl2N3O2 — CID 120655650

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(Oc2ccccc2)ccn1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H19N3O2.2ClH/c22-18(21-11-13-9-19-10-14(13)12-21)17-8-16(6-7-20-17)23-15-4-2-1-3-5-15;;/h1-8,13-14,19H,9-12H2;2*1H/t13-,14+;;
InChIKeyGJUMNYJNEZJEHH-DUFSSLHGSA-N
MW382.29 g/mol
LogP3.01
Rot. Bonds3

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride (PubChem CID 120655650) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
PubChem CID120655650
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(Oc2ccccc2)ccn1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H19N3O2.2ClH/c22-18(21-11-13-9-19-10-14(13)12-21)17-8-16(6-7-20-17)23-15-4-2-1-3-5-15;;/h1-8,13-14,19H,9-12H2;2*1H/t13-,14+;;
InChIKeyGJUMNYJNEZJEHH-DUFSSLHGSA-N
XLogP3.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride (CID 120655650) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride is Cl.Cl.O=C(c1cc(Oc2ccccc2)ccn1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride?
The InChIKey is GJUMNYJNEZJEHH-DUFSSLHGSA-N. The full InChI is InChI=1S/C18H19N3O2.2ClH/c22-18(21-11-13-9-19-10-14(13)12-21)17-8-16(6-7-20-17)23-15-4-2-1-3-5-15;;/h1-8,13-14,19H,9-12H2;2*1H/t13-,14+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride has a molecular weight of 382.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120655650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).