N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide

C27H25N3O5 — CID 108591597

IUPACN-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccnc2)cc1
InChIInChI=1S/C27H25N3O5/c1-16(2)35-22-8-4-6-18(14-22)25(32)23-24(19-7-5-13-28-15-19)30(27(34)26(23)33)21-11-9-20(10-12-21)29-17(3)31/h4-16,24,32H,1-3H3,(H,29,31)/b25-23-
InChIKeyKDOGGMNWQFKGMO-BZZOAKBMSA-N
MW471.51 g/mol
LogP4.45
Rot. Bonds6

About N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide

N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108591597) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
PubChem CID108591597
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC NameN-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccnc2)cc1
InChIInChI=1S/C27H25N3O5/c1-16(2)35-22-8-4-6-18(14-22)25(32)23-24(19-7-5-13-28-15-19)30(27(34)26(23)33)21-11-9-20(10-12-21)29-17(3)31/h4-16,24,32H,1-3H3,(H,29,31)/b25-23-
InChIKeyKDOGGMNWQFKGMO-BZZOAKBMSA-N
XLogP4.45
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629977
(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108723963
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630412
N-[4-[(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108591624
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629753
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678504
N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592074
N-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108591580
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679712
N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108591600
N-[3-[(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108590120
propan-2-yl 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673110

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide (CID 108591597) is N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccnc2)cc1.
What is the InChIKey of N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is KDOGGMNWQFKGMO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-16(2)35-22-8-4-6-18(14-22)25(32)23-24(19-7-5-13-28-15-19)30(27(34)26(23)33)21-11-9-20(10-12-21)29-17(3)31/h4-16,24,32H,1-3H3,(H,29,31)/b25-23-.
What are the key properties of N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 471.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108591597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).