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

C18H17Cl2N3O2 — CID 120657843

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(Oc2cccc(Cl)c2Cl)nc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H17Cl2N3O2/c19-14-2-1-3-15(17(14)20)25-16-5-4-11(8-22-16)18(24)23-9-12-6-21-7-13(12)10-23/h1-5,8,12-13,21H,6-7,9-10H2/t12-,13+
InChIKeyCBILXRGITGWLPB-BETUJISGSA-N
MW378.26 g/mol
LogP3.47
Rot. Bonds3

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone (PubChem CID 120657843) has the molecular formula C18H17Cl2N3O2 and a molecular weight of 378.26 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone
PubChem CID120657843
Molecular FormulaC18H17Cl2N3O2
Molecular Weight378.26 g/mol
Exact Mass377.07
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(Oc2cccc(Cl)c2Cl)nc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H17Cl2N3O2/c19-14-2-1-3-15(17(14)20)25-16-5-4-11(8-22-16)18(24)23-9-12-6-21-7-13(12)10-23/h1-5,8,12-13,21H,6-7,9-10H2/t12-,13+
InChIKeyCBILXRGITGWLPB-BETUJISGSA-N
XLogP3.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.47
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]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

[6-(2,3-dichlorophenoxy)-3-pyridinyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119544234
6-(2,3-dichlorophenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;dihydrochloride
CID 119387481
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone
CID 66212765
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridazin-4-yl)methanone
CID 104671595
6-(2,3-dichlorophenoxy)-N-[3-(methylamino)propyl]pyridine-3-carboxamide
CID 119431195
N-(1-cyanocyclopropyl)-6-(2,3-dichlorophenoxy)pyridine-3-carboxamide
CID 99586512
[6-(2-bromophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone
CID 166191130
N-(2-amino-1-cyclopropylethyl)-6-(2,3-dichlorophenoxy)pyridine-3-carboxamide
CID 119614592
6-(2,3-dichlorophenoxy)-N-[2-(methylamino)propyl]pyridine-3-carboxamide;dihydrochloride
CID 120831593
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-iodophenyl)methanone;hydrochloride
CID 120656296
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-phenoxyphenyl)methanone
CID 120655666

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]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone (CID 120657843) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone is O=C(c1ccc(Oc2cccc(Cl)c2Cl)nc1)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]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone?
The InChIKey is CBILXRGITGWLPB-BETUJISGSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2/c19-14-2-1-3-15(17(14)20)25-16-5-4-11(8-22-16)18(24)23-9-12-6-21-7-13(12)10-23/h1-5,8,12-13,21H,6-7,9-10H2/t12-,13+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone has a molecular weight of 378.26 g/mol, XLogP of 3.47, 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]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 120657843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).