4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde

C25H27N3O4 — CID 45215839

IUPAC4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde
SMILESCN1C(=O)CC(CC(=O)N2CCCN(C=O)CC2)(c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H27N3O4/c1-26-22(30)16-25(24(26)32,17-23(31)28-13-5-12-27(18-29)14-15-28)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h2-4,6-11,18H,5,12-17H2,1H3
InChIKeyYZHRLWSIBSAUMJ-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.06
Rot. Bonds5

About 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde

4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde (PubChem CID 45215839) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde
PubChem CID45215839
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde
SMILESCN1C(=O)CC(CC(=O)N2CCCN(C=O)CC2)(c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H27N3O4/c1-26-22(30)16-25(24(26)32,17-23(31)28-13-5-12-27(18-29)14-15-28)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h2-4,6-11,18H,5,12-17H2,1H3
InChIKeyYZHRLWSIBSAUMJ-UHFFFAOYSA-N
XLogP2.06
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45239394
(3R)-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 42365792
(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 26278168
N,N-diethyl-1-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperidine-4-carboxamide
CID 45202246
(3R)-1-methyl-3-[2-[(3S)-3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 42168052
1-(cyclohexylmethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 45174557
3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
CID 45223572
1-cyclopropyl-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 45250074
N-methyl-2-[(3S)-1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 42436101
3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45178306
(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
CID 42449348
N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(oxan-2-ylmethyl)acetamide
CID 45221118

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde (CID 45215839) is 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde is CN1C(=O)CC(CC(=O)N2CCCN(C=O)CC2)(c2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde?
The InChIKey is YZHRLWSIBSAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-26-22(30)16-25(24(26)32,17-23(31)28-13-5-12-27(18-29)14-15-28)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h2-4,6-11,18H,5,12-17H2,1H3.
What are the key properties of 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde?
4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 433.51 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 45215839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).