2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H20ClN3 — CID 139029072

IUPAC2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESClc1cccnc1N1CC2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C18H20ClN3/c19-17-7-4-8-20-18(17)22-12-15-10-21(11-16(15)13-22)9-14-5-2-1-3-6-14/h1-8,15-16H,9-13H2
InChIKeyHEDXHTDFGVQVBM-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.30
Rot. Bonds3

About 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 139029072) has the molecular formula C18H20ClN3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID139029072
Molecular FormulaC18H20ClN3
Molecular Weight313.83 g/mol
Exact Mass313.13
IUPAC Name2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESClc1cccnc1N1CC2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C18H20ClN3/c19-17-7-4-8-20-18(17)22-12-15-10-21(11-16(15)13-22)9-14-5-2-1-3-6-14/h1-8,15-16H,9-13H2
InChIKeyHEDXHTDFGVQVBM-UHFFFAOYSA-N
XLogP3.30
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 139029072) is 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Clc1cccnc1N1CC2CN(Cc3ccccc3)CC2C1.
What is the InChIKey of 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HEDXHTDFGVQVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3/c19-17-7-4-8-20-18(17)22-12-15-10-21(11-16(15)13-22)9-14-5-2-1-3-6-14/h1-8,15-16H,9-13H2.
What are the key properties of 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 313.83 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 139029072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).