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

C24H33ClN6 — CID 159096161

IUPAC(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1ccc(N2C[C@H]3CCCN[C@H]3C2)cn1.c1cncc(N2C[C@H]3CCCN[C@H]3C2)c1
InChIInChI=1S/C12H16ClN3.C12H17N3/c13-12-4-3-10(6-15-12)16-7-9-2-1-5-14-11(9)8-16;1-3-10-8-15(9-12(10)14-6-1)11-4-2-5-13-7-11/h3-4,6,9,11,14H,1-2,5,7-8H2;2,4-5,7,10,12,14H,1,3,6,8-9H2/t9-,11+;10-,12+/m11/s1
InChIKeyKCRQCTDXTPDVOD-DHLXOBNPSA-N
MW441.02 g/mol
LogP3.19
Rot. Bonds2

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

(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 159096161) has the molecular formula C24H33ClN6 and a molecular weight of 441.02 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;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID159096161
Molecular FormulaC24H33ClN6
Molecular Weight441.02 g/mol
Exact Mass440.25
IUPAC Name(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1ccc(N2C[C@H]3CCCN[C@H]3C2)cn1.c1cncc(N2C[C@H]3CCCN[C@H]3C2)c1
InChIInChI=1S/C12H16ClN3.C12H17N3/c13-12-4-3-10(6-15-12)16-7-9-2-1-5-14-11(9)8-16;1-3-10-8-15(9-12(10)14-6-1)11-4-2-5-13-7-11/h3-4,6,9,11,14H,1-2,5,7-8H2;2,4-5,7,10,12,14H,1,3,6,8-9H2/t9-,11+;10-,12+/m11/s1
InChIKeyKCRQCTDXTPDVOD-DHLXOBNPSA-N
XLogP3.19
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 87137232
(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
CID 87137387
(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137606
(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137256
(1R,6S)-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane
CID 10058322
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459
3-pyridin-3-yl-3-azabicyclo[3.1.0]hexane
CID 175933789
(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683974
5-cyclohexyl-2-methyl-1-pyridin-3-ylpiperazine
CID 64930554
(4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683963
6-(1-pyridin-3-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678299
(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 87785000

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;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 159096161) is (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
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;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Clc1ccc(N2C[C@H]3CCCN[C@H]3C2)cn1.c1cncc(N2C[C@H]3CCCN[C@H]3C2)c1.
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;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is KCRQCTDXTPDVOD-DHLXOBNPSA-N. The full InChI is InChI=1S/C12H16ClN3.C12H17N3/c13-12-4-3-10(6-15-12)16-7-9-2-1-5-14-11(9)8-16;1-3-10-8-15(9-12(10)14-6-1)11-4-2-5-13-7-11/h3-4,6,9,11,14H,1-2,5,7-8H2;2,4-5,7,10,12,14H,1,3,6,8-9H2/t9-,11+;10-,12+/m11/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;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 441.02 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 159096161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).