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

C12H16ClN3 — CID 87137256

IUPAC(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESClc1ccc(N2CC[C@@H]3NCC[C@@H]3C2)cn1
InChIInChI=1S/C12H16ClN3/c13-12-2-1-10(7-15-12)16-6-4-11-9(8-16)3-5-14-11/h1-2,7,9,11,14H,3-6,8H2/t9-,11+/m1/s1
InChIKeyDVKQABJHRNBSDE-KOLCDFICSA-N
MW237.73 g/mol
LogP1.92
Rot. Bonds1

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

(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (PubChem CID 87137256) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is (3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
PubChem CID87137256
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESClc1ccc(N2CC[C@@H]3NCC[C@@H]3C2)cn1
InChIInChI=1S/C12H16ClN3/c13-12-2-1-10(7-15-12)16-6-4-11-9(8-16)3-5-14-11/h1-2,7,9,11,14H,3-6,8H2/t9-,11+/m1/s1
InChIKeyDVKQABJHRNBSDE-KOLCDFICSA-N
XLogP1.92
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 ≤ 51.92
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,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The IUPAC name of (3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (CID 87137256) is (3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for (3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for (3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is Clc1ccc(N2CC[C@@H]3NCC[C@@H]3C2)cn1.
What is the InChIKey of (3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The InChIKey is DVKQABJHRNBSDE-KOLCDFICSA-N. The full InChI is InChI=1S/C12H16ClN3/c13-12-2-1-10(7-15-12)16-6-4-11-9(8-16)3-5-14-11/h1-2,7,9,11,14H,3-6,8H2/t9-,11+/m1/s1.
What are the key properties of (3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine has a molecular weight of 237.73 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 87137256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).