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

C27H26N2O5 — CID 55369740

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(C(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5/c1-32-22-10-7-19(8-11-22)26(18-5-3-2-4-6-18)28-27(31)20-15-25(30)29(17-20)21-9-12-23-24(16-21)34-14-13-33-23/h2-12,16,20,26H,13-15,17H2,1H3,(H,28,31)
InChIKeyGBEITTYSJKGIID-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.73
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55369740) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55369740
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(C(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5/c1-32-22-10-7-19(8-11-22)26(18-5-3-2-4-6-18)28-27(31)20-15-25(30)29(17-20)21-9-12-23-24(16-21)34-14-13-33-23/h2-12,16,20,26H,13-15,17H2,1H3,(H,28,31)
InChIKeyGBEITTYSJKGIID-UHFFFAOYSA-N
XLogP3.73
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640218
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
1-(4-methoxyphenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 4714649
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 41081126
(3S)-N-benzhydryl-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40965651
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
1-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46432040
1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128700
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
N-(2-amino-2-phenylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119528051
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388317

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide (CID 55369740) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(C(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GBEITTYSJKGIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-32-22-10-7-19(8-11-22)26(18-5-3-2-4-6-18)28-27(31)20-15-25(30)29(17-20)21-9-12-23-24(16-21)34-14-13-33-23/h2-12,16,20,26H,13-15,17H2,1H3,(H,28,31).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55369740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).