5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H24N2O — CID 107149979

IUPAC5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1C1COCc2ccccc21
InChIInChI=1S/C17H24N2O/c1-17(2)15-8-18-7-13(15)9-19(17)16-11-20-10-12-5-3-4-6-14(12)16/h3-6,13,15-16,18H,7-11H2,1-2H3
InChIKeyAPJWUKJCKQDLCO-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.19
Rot. Bonds1

About 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 107149979) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID107149979
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1C1COCc2ccccc21
InChIInChI=1S/C17H24N2O/c1-17(2)15-8-18-7-13(15)9-19(17)16-11-20-10-12-5-3-4-6-14(12)16/h3-6,13,15-16,18H,7-11H2,1-2H3
InChIKeyAPJWUKJCKQDLCO-UHFFFAOYSA-N
XLogP2.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 107149979) is 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1C1COCc2ccccc21.
What is the InChIKey of 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is APJWUKJCKQDLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-17(2)15-8-18-7-13(15)9-19(17)16-11-20-10-12-5-3-4-6-14(12)16/h3-6,13,15-16,18H,7-11H2,1-2H3.
What are the key properties of 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 272.39 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 107149979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).