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

C13H18ClN3 — CID 164635802

IUPAC(3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCN1CC[C@H]2CCN(c3ncccc3Cl)[C@H]2C1
InChIInChI=1S/C13H18ClN3/c1-16-7-4-10-5-8-17(12(10)9-16)13-11(14)3-2-6-15-13/h2-3,6,10,12H,4-5,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyICSLKSPUQPKHTQ-JQWIXIFHSA-N
MW251.76 g/mol
LogP2.27
Rot. Bonds1

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

(3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (PubChem CID 164635802) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
PubChem CID164635802
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name(3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCN1CC[C@H]2CCN(c3ncccc3Cl)[C@H]2C1
InChIInChI=1S/C13H18ClN3/c1-16-7-4-10-5-8-17(12(10)9-16)13-11(14)3-2-6-15-13/h2-3,6,10,12H,4-5,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyICSLKSPUQPKHTQ-JQWIXIFHSA-N
XLogP2.27
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The IUPAC name of (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (CID 164635802) is (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is CN1CC[C@H]2CCN(c3ncccc3Cl)[C@H]2C1.
What is the InChIKey of (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The InChIKey is ICSLKSPUQPKHTQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-16-7-4-10-5-8-17(12(10)9-16)13-11(14)3-2-6-15-13/h2-3,6,10,12H,4-5,7-9H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
(3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine has a molecular weight of 251.76 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-(3-chloro-2-pyridinyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 164635802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).