5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C17H24N2O — CID 107149978

IUPAC5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1COCc2ccccc21
InChIInChI=1S/C17H24N2O/c1-2-16-15-8-18-7-13(15)9-19(16)17-11-20-10-12-5-3-4-6-14(12)17/h3-6,13,15-18H,2,7-11H2,1H3
InChIKeyDGXNAZFZMNCGDU-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.19
Rot. Bonds2

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

5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 107149978) 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-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID107149978
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1COCc2ccccc21
InChIInChI=1S/C17H24N2O/c1-2-16-15-8-18-7-13(15)9-19(16)17-11-20-10-12-5-3-4-6-14(12)17/h3-6,13,15-18H,2,7-11H2,1H3
InChIKeyDGXNAZFZMNCGDU-UHFFFAOYSA-N
XLogP2.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N,N-dimethylethanamine
CID 21611755
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl)oxan-3-amine
CID 73671833
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 73672771
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 73672776
(2R,3S,5R)-5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 73673010
(2R,3S,5R)-5-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 73673258
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
CID 90127693
(2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 90127819
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine
CID 90127865
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine
CID 118340938
2-(2,5-Difluorophenyl)-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 123193409

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 107149978) is 5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1C1COCc2ccccc21.
What is the InChIKey of 5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is DGXNAZFZMNCGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-16-15-8-18-7-13(15)9-19(16)17-11-20-10-12-5-3-4-6-14(12)17/h3-6,13,15-18H,2,7-11H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3,4-dihydro-1H-isochromen-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 272.39 g/mol, XLogP of 2.19, 2 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-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 107149978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).