6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one

C23H28N2O4 — CID 134549704

IUPAC6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCOc1cc(CN2Cc3ccc(C(C)N)cc3C2=O)ccc1OCC1CCCO1
InChIInChI=1S/C23H28N2O4/c1-15(24)17-6-7-18-13-25(23(26)20(18)11-17)12-16-5-8-21(22(10-16)27-2)29-14-19-4-3-9-28-19/h5-8,10-11,15,19H,3-4,9,12-14,24H2,1-2H3
InChIKeyGMKWLTJHQWKYMD-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.43
Rot. Bonds7

About 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one

6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 134549704) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID134549704
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCOc1cc(CN2Cc3ccc(C(C)N)cc3C2=O)ccc1OCC1CCCO1
InChIInChI=1S/C23H28N2O4/c1-15(24)17-6-7-18-13-25(23(26)20(18)11-17)12-16-5-8-21(22(10-16)27-2)29-14-19-4-3-9-28-19/h5-8,10-11,15,19H,3-4,9,12-14,24H2,1-2H3
InChIKeyGMKWLTJHQWKYMD-UHFFFAOYSA-N
XLogP3.43
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 134549704) is 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one is COc1cc(CN2Cc3ccc(C(C)N)cc3C2=O)ccc1OCC1CCCO1.
What is the InChIKey of 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is GMKWLTJHQWKYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(24)17-6-7-18-13-25(23(26)20(18)11-17)12-16-5-8-21(22(10-16)27-2)29-14-19-4-3-9-28-19/h5-8,10-11,15,19H,3-4,9,12-14,24H2,1-2H3.
What are the key properties of 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one?
6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 396.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 134549704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).