N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide

C27H25N3O4 — CID 118756346

IUPACN-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide
SMILESC#CCN(Cc1ccco1)C(=O)CC1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O
InChIInChI=1S/C27H25N3O4/c1-3-14-29(19-22-8-6-15-34-22)24(31)16-27(23-9-5-4-7-20(23)2)17-25(32)30(26(27)33)18-21-10-12-28-13-11-21/h1,4-13,15H,14,16-19H2,2H3
InChIKeyHSIYSDQOFJRCMI-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.23
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide

N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide (PubChem CID 118756346) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide
PubChem CID118756346
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide
SMILESC#CCN(Cc1ccco1)C(=O)CC1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O
InChIInChI=1S/C27H25N3O4/c1-3-14-29(19-22-8-6-15-34-22)24(31)16-27(23-9-5-4-7-20(23)2)17-25(32)30(26(27)33)18-21-10-12-28-13-11-21/h1,4-13,15H,14,16-19H2,2H3
InChIKeyHSIYSDQOFJRCMI-UHFFFAOYSA-N
XLogP3.23
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide
CID 26282405
2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide
CID 45184617
2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide
CID 42369054
N-methyl-2-[(3R)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
CID 42276320
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45185282
N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 45201004
(3R)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483437
2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide
CID 126464256
2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide
CID 45174306
N-cyclohexyl-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
CID 126465098
2-[(3R)-1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 125168921
ethyl 1-[2-[(3R)-1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-4-carboxylate
CID 42324913

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide (CID 118756346) is N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide is C#CCN(Cc1ccco1)C(=O)CC1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide?
The InChIKey is HSIYSDQOFJRCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-3-14-29(19-22-8-6-15-34-22)24(31)16-27(23-9-5-4-7-20(23)2)17-25(32)30(26(27)33)18-21-10-12-28-13-11-21/h1,4-13,15H,14,16-19H2,2H3.
What are the key properties of N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide?
N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide has a molecular weight of 455.51 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 118756346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).