5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H20ClN3 — CID 79255205

IUPAC5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1Cc1cc(Cl)ccn1
InChIInChI=1S/C14H20ClN3/c1-2-14-13-7-16-6-10(13)8-18(14)9-12-5-11(15)3-4-17-12/h3-5,10,13-14,16H,2,6-9H2,1H3
InChIKeyZSBHVMKWNMMUCF-UHFFFAOYSA-N
MW265.79 g/mol
LogP2.16
Rot. Bonds3

About 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 79255205) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID79255205
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1Cc1cc(Cl)ccn1
InChIInChI=1S/C14H20ClN3/c1-2-14-13-7-16-6-10(13)8-18(14)9-12-5-11(15)3-4-17-12/h3-5,10,13-14,16H,2,6-9H2,1H3
InChIKeyZSBHVMKWNMMUCF-UHFFFAOYSA-N
XLogP2.16
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 79255205) is 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1Cc1cc(Cl)ccn1.
What is the InChIKey of 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ZSBHVMKWNMMUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-2-14-13-7-16-6-10(13)8-18(14)9-12-5-11(15)3-4-17-12/h3-5,10,13-14,16H,2,6-9H2,1H3.
What are the key properties of 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 265.79 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 79255205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).