4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C15H22N2O — CID 115466808

IUPAC4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1C1CCCc2occc21
InChIInChI=1S/C15H22N2O/c1-10-13-8-16-7-11(13)9-17(10)14-3-2-4-15-12(14)5-6-18-15/h5-6,10-11,13-14,16H,2-4,7-9H2,1H3
InChIKeyNLSGOMISEINSMV-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.20
Rot. Bonds1

About 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 115466808) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID115466808
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1C1CCCc2occc21
InChIInChI=1S/C15H22N2O/c1-10-13-8-16-7-11(13)9-17(10)14-3-2-4-15-12(14)5-6-18-15/h5-6,10-11,13-14,16H,2-4,7-9H2,1H3
InChIKeyNLSGOMISEINSMV-UHFFFAOYSA-N
XLogP2.20
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 115466808) is 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1C1CCCc2occc21.
What is the InChIKey of 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NLSGOMISEINSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-10-13-8-16-7-11(13)9-17(10)14-3-2-4-15-12(14)5-6-18-15/h5-6,10-11,13-14,16H,2-4,7-9H2,1H3.
What are the key properties of 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 246.35 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 115466808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).