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

C13H18ClN3 — CID 87137681

IUPAC(3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESCc1cc(N2CC[C@H]3NCC[C@H]3C2)cnc1Cl
InChIInChI=1S/C13H18ClN3/c1-9-6-11(7-16-13(9)14)17-5-3-12-10(8-17)2-4-15-12/h6-7,10,12,15H,2-5,8H2,1H3/t10-,12+/m0/s1
InChIKeyVAVFCDBRWCRUOC-CMPLNLGQSA-N
MW251.76 g/mol
LogP2.23
Rot. Bonds1

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

(3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (PubChem CID 87137681) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is (3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
PubChem CID87137681
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name(3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESCc1cc(N2CC[C@H]3NCC[C@H]3C2)cnc1Cl
InChIInChI=1S/C13H18ClN3/c1-9-6-11(7-16-13(9)14)17-5-3-12-10(8-17)2-4-15-12/h6-7,10,12,15H,2-5,8H2,1H3/t10-,12+/m0/s1
InChIKeyVAVFCDBRWCRUOC-CMPLNLGQSA-N
XLogP2.23
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.23
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 (3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The IUPAC name of (3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (CID 87137681) is (3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for (3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for (3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is Cc1cc(N2CC[C@H]3NCC[C@H]3C2)cnc1Cl.
What is the InChIKey of (3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The InChIKey is VAVFCDBRWCRUOC-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-9-6-11(7-16-13(9)14)17-5-3-12-10(8-17)2-4-15-12/h6-7,10,12,15H,2-5,8H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
(3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine has a molecular weight of 251.76 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 87137681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).