4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole

C14H20N2O2 — CID 154175506

IUPAC4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole
SMILESCOc1ccc2c(c1OC)CN(C1CCNC1)C2
InChIInChI=1S/C14H20N2O2/c1-17-13-4-3-10-8-16(11-5-6-15-7-11)9-12(10)14(13)18-2/h3-4,11,15H,5-9H2,1-2H3
InChIKeyXHARQIFVCGCMPZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.38
Rot. Bonds3

About 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole

4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole (PubChem CID 154175506) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole.

Molecular Properties

Compound Name4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole
PubChem CID154175506
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole
SMILESCOc1ccc2c(c1OC)CN(C1CCNC1)C2
InChIInChI=1S/C14H20N2O2/c1-17-13-4-3-10-8-16(11-5-6-15-7-11)9-12(10)14(13)18-2/h3-4,11,15H,5-9H2,1-2H3
InChIKeyXHARQIFVCGCMPZ-UHFFFAOYSA-N
XLogP1.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine
CID 74245091
3-(3,4-dimethoxy-2-methylphenyl)pyrrolidine
CID 84686824
8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 66758277
4-(2-chloro-3,4-dimethoxyphenyl)-3-methylpiperidine
CID 79320890
4-cyclopentyl-6,7-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 101488870
6,7-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 83820244
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940
(11S)-4,5,15-trimethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene-14-carbaldehyde
CID 155051488
3-(2,3-dimethoxyphenoxy)pyrrolidine
CID 83536735
N-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidin-3-amine
CID 115118851
7-methoxy-1-pyrrolidin-3-ylindazole
CID 84682928

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole?
The IUPAC name of 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole (CID 154175506) is 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole.
What is the SMILES notation for 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole?
The canonical SMILES for 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole is COc1ccc2c(c1OC)CN(C1CCNC1)C2.
What is the InChIKey of 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole?
The InChIKey is XHARQIFVCGCMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-17-13-4-3-10-8-16(11-5-6-15-7-11)9-12(10)14(13)18-2/h3-4,11,15H,5-9H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole?
4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole has a molecular weight of 248.33 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-pyrrolidin-3-yl-1,3-dihydroisoindole is sourced from PubChem (CID 154175506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).