[5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine

C17H24N4O3 — CID 110450135

IUPAC[5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESCOc1cc2c(c(OC)c1OC)C(CN)N(Cc1nccn1C)C2
InChIInChI=1S/C17H24N4O3/c1-20-6-5-19-14(20)10-21-9-11-7-13(22-2)16(23-3)17(24-4)15(11)12(21)8-18/h5-7,12H,8-10,18H2,1-4H3
InChIKeyXCTIUNGUSRGPKY-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.46
Rot. Bonds6

About [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine

[5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110450135) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110450135
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESCOc1cc2c(c(OC)c1OC)C(CN)N(Cc1nccn1C)C2
InChIInChI=1S/C17H24N4O3/c1-20-6-5-19-14(20)10-21-9-11-7-13(22-2)16(23-3)17(24-4)15(11)12(21)8-18/h5-7,12H,8-10,18H2,1-4H3
InChIKeyXCTIUNGUSRGPKY-UHFFFAOYSA-N
XLogP1.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine (CID 110450135) is [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine is COc1cc2c(c(OC)c1OC)C(CN)N(Cc1nccn1C)C2.
What is the InChIKey of [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is XCTIUNGUSRGPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-20-6-5-19-14(20)10-21-9-11-7-13(22-2)16(23-3)17(24-4)15(11)12(21)8-18/h5-7,12H,8-10,18H2,1-4H3.
What are the key properties of [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine?
[5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 332.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110450135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).