N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H25N3O6 — CID 42654268

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1
InChIInChI=1S/C23H25N3O6/c1-30-18-5-3-17(4-6-18)26-14-15(12-22(26)28)23(29)24-9-8-21(27)25-16-2-7-19-20(13-16)32-11-10-31-19/h2-7,13,15H,8-12,14H2,1H3,(H,24,29)(H,25,27)
InChIKeyAENFADSETLIRFP-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.96
Rot. Bonds7

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42654268) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42654268
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1
InChIInChI=1S/C23H25N3O6/c1-30-18-5-3-17(4-6-18)26-14-15(12-22(26)28)23(29)24-9-8-21(27)25-16-2-7-19-20(13-16)32-11-10-31-19/h2-7,13,15H,8-12,14H2,1H3,(H,24,29)(H,25,27)
InChIKeyAENFADSETLIRFP-UHFFFAOYSA-N
XLogP1.96
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42654518
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640218
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388317
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564284
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545399
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethoxy-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9102355
(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8024266
N-[[4-(butanoylamino)phenyl]methyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55781741
(3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42581384
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
1-(4-methoxyphenyl)-5-oxo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrolidine-3-carboxamide
CID 42654766
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18077686

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 42654268) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AENFADSETLIRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-30-18-5-3-17(4-6-18)26-14-15(12-22(26)28)23(29)24-9-8-21(27)25-16-2-7-19-20(13-16)32-11-10-31-19/h2-7,13,15H,8-12,14H2,1H3,(H,24,29)(H,25,27).
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42654268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).