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

C12H16ClN3 — CID 87137560

IUPAC(3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
SMILESClc1ccc(N2CCC[C@H]3NCC[C@H]32)cn1
InChIInChI=1S/C12H16ClN3/c13-12-4-3-9(8-15-12)16-7-1-2-10-11(16)5-6-14-10/h3-4,8,10-11,14H,1-2,5-7H2/t10-,11-/m1/s1
InChIKeySISOZSQETXBELK-GHMZBOCLSA-N
MW237.73 g/mol
LogP2.07
Rot. Bonds1

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

(3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine (PubChem CID 87137560) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is (3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name(3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
PubChem CID87137560
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name(3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
SMILESClc1ccc(N2CCC[C@H]3NCC[C@H]32)cn1
InChIInChI=1S/C12H16ClN3/c13-12-4-3-9(8-15-12)16-7-1-2-10-11(16)5-6-14-10/h3-4,8,10-11,14H,1-2,5-7H2/t10-,11-/m1/s1
InChIKeySISOZSQETXBELK-GHMZBOCLSA-N
XLogP2.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.07
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 (3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The IUPAC name of (3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine (CID 87137560) is (3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine.
What is the SMILES notation for (3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The canonical SMILES for (3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine is Clc1ccc(N2CCC[C@H]3NCC[C@H]32)cn1.
What is the InChIKey of (3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The InChIKey is SISOZSQETXBELK-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16ClN3/c13-12-4-3-9(8-15-12)16-7-1-2-10-11(16)5-6-14-10/h3-4,8,10-11,14H,1-2,5-7H2/t10-,11-/m1/s1.
What are the key properties of (3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
(3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine has a molecular weight of 237.73 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine is sourced from PubChem (CID 87137560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).