1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

C30H33N3O5 — CID 134136033

IUPAC1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(Cc2ccncc2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C30H33N3O5/c1-21(24-4-6-26-25(18-24)11-15-37-26)32(19-22-9-12-31-13-10-22)20-23-3-5-27(28(17-23)36-2)38-16-14-33-29(34)7-8-30(33)35/h3-6,9-10,12-13,17-18,21H,7-8,11,14-16,19-20H2,1-2H3
InChIKeyOXBSVOLGFIPLHX-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.32
Rot. Bonds11

About 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 134136033) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID134136033
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(Cc2ccncc2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C30H33N3O5/c1-21(24-4-6-26-25(18-24)11-15-37-26)32(19-22-9-12-31-13-10-22)20-23-3-5-27(28(17-23)36-2)38-16-14-33-29(34)7-8-30(33)35/h3-6,9-10,12-13,17-18,21H,7-8,11,14-16,19-20H2,1-2H3
InChIKeyOXBSVOLGFIPLHX-UHFFFAOYSA-N
XLogP4.32
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (CID 134136033) is 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is COc1cc(CN(Cc2ccncc2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is OXBSVOLGFIPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-21(24-4-6-26-25(18-24)11-15-37-26)32(19-22-9-12-31-13-10-22)20-23-3-5-27(28(17-23)36-2)38-16-14-33-29(34)7-8-30(33)35/h3-6,9-10,12-13,17-18,21H,7-8,11,14-16,19-20H2,1-2H3.
What are the key properties of 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 515.61 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134136033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).