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

C30H33N3O5 — CID 134137981

IUPAC1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(Cc2cccnc2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C30H33N3O5/c1-21(24-6-8-26-25(17-24)11-14-37-26)32(20-23-4-3-12-31-18-23)19-22-5-7-27(28(16-22)36-2)38-15-13-33-29(34)9-10-30(33)35/h3-8,12,16-18,21H,9-11,13-15,19-20H2,1-2H3
InChIKeyMAKAGKNQCLWHAO-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.32
Rot. Bonds11

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

1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 134137981) 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-3-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-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID134137981
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(Cc2cccnc2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C30H33N3O5/c1-21(24-6-8-26-25(17-24)11-14-37-26)32(20-23-4-3-12-31-18-23)19-22-5-7-27(28(16-22)36-2)38-15-13-33-29(34)9-10-30(33)35/h3-8,12,16-18,21H,9-11,13-15,19-20H2,1-2H3
InChIKeyMAKAGKNQCLWHAO-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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Related Compounds

CID 44353133
CID 44353133
CID 134136033
CID 134136033
CID 10229237
CID 10229237
CID 58080590
CID 58080590
CID 16193546
CID 16193546
CID 44353153
CID 44353153
CID 44392850
CID 44392850
CID 118282521
CID 118282521
CID 16300539
CID 16300539
CID 75420561
CID 75420561
CID 75420593
CID 75420593
CID 75420595
CID 75420595

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-3-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-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (CID 134137981) is 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-3-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-3-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-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is COc1cc(CN(Cc2cccnc2)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-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is MAKAGKNQCLWHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-21(24-6-8-26-25(17-24)11-14-37-26)32(20-23-4-3-12-31-18-23)19-22-5-7-27(28(16-22)36-2)38-15-13-33-29(34)9-10-30(33)35/h3-8,12,16-18,21H,9-11,13-15,19-20H2,1-2H3.
What are the key properties of 1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-(pyridin-3-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-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134137981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).