5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

C28H28N4O4 — CID 123449393

IUPAC5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
SMILESCC=CC(=O)N1CC2CN(c3cnc(Oc4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3)CC2C1
InChIInChI=1S/C28H28N4O4/c1-2-6-26(33)32-17-19-15-31(16-20(19)18-32)21-13-25(27(29)34)28(30-14-21)36-24-11-9-23(10-12-24)35-22-7-4-3-5-8-22/h2-14,19-20H,15-18H2,1H3,(H2,29,34)
InChIKeyXQXMIUNYJKXHFA-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.24
Rot. Bonds7

About 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (PubChem CID 123449393) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
PubChem CID123449393
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
SMILESCC=CC(=O)N1CC2CN(c3cnc(Oc4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3)CC2C1
InChIInChI=1S/C28H28N4O4/c1-2-6-26(33)32-17-19-15-31(16-20(19)18-32)21-13-25(27(29)34)28(30-14-21)36-24-11-9-23(10-12-24)35-22-7-4-3-5-8-22/h2-14,19-20H,15-18H2,1H3,(H2,29,34)
InChIKeyXQXMIUNYJKXHFA-UHFFFAOYSA-N
XLogP4.24
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide with MolForge

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Related Compounds

5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 123730016
5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide
CID 123773558
2-(4-phenoxyphenoxy)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 146929608
2-(4-phenoxyphenoxy)-5-[(3R)-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide
CID 156613436
[1-[5-carbamoyl-6-[4-(3-fluorophenoxy)phenoxy]-3-pyridinyl]piperidin-3-yl]carbamic acid
CID 118038505
5-[(1-cyanopyrrolidin-3-yl)methyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 146879106
5-amino-2-(4-methoxyphenoxy)pyridine-3-carboxamide
CID 61358803
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
5-(3-aminopiperidin-1-yl)-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxylic acid
CID 122513227
2-(4-phenoxyphenoxy)-5-[piperidin-4-yl(prop-2-enoyl)amino]pyridine-3-carboxamide
CID 118037796
4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
6-chloro-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 118038351

Frequently Asked Questions

What is the IUPAC name of 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (CID 123449393) is 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is CC=CC(=O)N1CC2CN(c3cnc(Oc4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3)CC2C1.
What is the InChIKey of 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The InChIKey is XQXMIUNYJKXHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-2-6-26(33)32-17-19-15-31(16-20(19)18-32)21-13-25(27(29)34)28(30-14-21)36-24-11-9-23(10-12-24)35-22-7-4-3-5-8-22/h2-14,19-20H,15-18H2,1H3,(H2,29,34).
What are the key properties of 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 123449393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).