(Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine

C19H21ClN4O — CID 44513221

IUPAC(Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine
SMILESC/C(=N/Oc1ccc(Cl)cc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C19H21ClN4O/c1-13(23-25-19-4-2-17(20)3-5-19)14-6-18(10-22-7-14)24-11-15-8-21-9-16(15)12-24/h2-7,10,15-16,21H,8-9,11-12H2,1H3/b23-13-/t15-,16+
InChIKeyLKAOIMRKBFZGMD-PZFMYRMPSA-N
MW356.86 g/mol
LogP3.19
Rot. Bonds4

About (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine

(Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine (PubChem CID 44513221) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine.

Molecular Properties

Compound Name(Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine
PubChem CID44513221
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name(Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine
SMILESC/C(=N/Oc1ccc(Cl)cc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C19H21ClN4O/c1-13(23-25-19-4-2-17(20)3-5-19)14-6-18(10-22-7-14)24-11-15-8-21-9-16(15)12-24/h2-7,10,15-16,21H,8-9,11-12H2,1H3/b23-13-/t15-,16+
InChIKeyLKAOIMRKBFZGMD-PZFMYRMPSA-N
XLogP3.19
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine with MolForge

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Related Compounds

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridin-3-ol;hydrochloride
CID 56663664
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 44516946
5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 22646960
(3aS,6aR)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 87137939
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid
CID 56648233
3-(5-methoxy-3-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 143976869
(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 118721312
5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 153372270
(3aS,6aR)-5-(1H-pyrazol-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175834567
N-(4-chlorophenyl)-5-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109227284
(3aS)-5-(4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175383255
3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane
CID 22573918

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine?
The IUPAC name of (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine (CID 44513221) is (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine.
What is the SMILES notation for (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine?
The canonical SMILES for (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine is C/C(=N/Oc1ccc(Cl)cc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine?
The InChIKey is LKAOIMRKBFZGMD-PZFMYRMPSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-13(23-25-19-4-2-17(20)3-5-19)14-6-18(10-22-7-14)24-11-15-8-21-9-16(15)12-24/h2-7,10,15-16,21H,8-9,11-12H2,1H3/b23-13-/t15-,16+.
What are the key properties of (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine?
(Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine has a molecular weight of 356.86 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-N-(4-chlorophenoxy)ethanimine is sourced from PubChem (CID 44513221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).