(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride

C12H18Cl3N3 — CID 87137232

IUPAC(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
SMILESCl.Cl.Clc1ccc(N2C[C@H]3CCCN[C@H]3C2)cn1
InChIInChI=1S/C12H16ClN3.2ClH/c13-12-4-3-10(6-15-12)16-7-9-2-1-5-14-11(9)8-16;;/h3-4,6,9,11,14H,1-2,5,7-8H2;2*1H/t9-,11+;;/m1../s1
InChIKeyHUAAYSKQWOQDGS-SFGLUTOSSA-N
MW310.66 g/mol
LogP2.77
Rot. Bonds1

About (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride

(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride (PubChem CID 87137232) has the molecular formula C12H18Cl3N3 and a molecular weight of 310.66 g/mol. Its IUPAC name is (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride.

Molecular Properties

Compound Name(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
PubChem CID87137232
Molecular FormulaC12H18Cl3N3
Molecular Weight310.66 g/mol
Exact Mass309.06
IUPAC Name(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
SMILESCl.Cl.Clc1ccc(N2C[C@H]3CCCN[C@H]3C2)cn1
InChIInChI=1S/C12H16ClN3.2ClH/c13-12-4-3-10(6-15-12)16-7-9-2-1-5-14-11(9)8-16;;/h3-4,6,9,11,14H,1-2,5,7-8H2;2*1H/t9-,11+;;/m1../s1
InChIKeyHUAAYSKQWOQDGS-SFGLUTOSSA-N
XLogP2.77
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride?
The IUPAC name of (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride (CID 87137232) is (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride.
What is the SMILES notation for (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride?
The canonical SMILES for (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride is Cl.Cl.Clc1ccc(N2C[C@H]3CCCN[C@H]3C2)cn1.
What is the InChIKey of (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride?
The InChIKey is HUAAYSKQWOQDGS-SFGLUTOSSA-N. The full InChI is InChI=1S/C12H16ClN3.2ClH/c13-12-4-3-10(6-15-12)16-7-9-2-1-5-14-11(9)8-16;;/h3-4,6,9,11,14H,1-2,5,7-8H2;2*1H/t9-,11+;;/m1../s1.
What are the key properties of (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride?
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride has a molecular weight of 310.66 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride is sourced from PubChem (CID 87137232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).