1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde

C19H21ClN4O4 — CID 170952442

IUPAC1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Cl)c(N3CCC(C=O)CC3)c21
InChIInChI=1S/C19H21ClN4O4/c1-22-17-13(24(19(22)28)14-4-5-15(26)21-18(14)27)3-2-12(20)16(17)23-8-6-11(10-25)7-9-23/h2-3,10-11,14H,4-9H2,1H3,(H,21,26,27)
InChIKeyZUQLCKVGQMLXCA-UHFFFAOYSA-N
MW404.85 g/mol
LogP1.39
Rot. Bonds3

About 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde

1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde (PubChem CID 170952442) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
PubChem CID170952442
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Cl)c(N3CCC(C=O)CC3)c21
InChIInChI=1S/C19H21ClN4O4/c1-22-17-13(24(19(22)28)14-4-5-15(26)21-18(14)27)3-2-12(20)16(17)23-8-6-11(10-25)7-9-23/h2-3,10-11,14H,4-9H2,1H3,(H,21,26,27)
InChIKeyZUQLCKVGQMLXCA-UHFFFAOYSA-N
XLogP1.39
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde
CID 166461525
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
CID 166537251
3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164567656
3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde
CID 166948213
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-(4-ethyl-3,5-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 176933360
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-[3-methyl-2-oxo-5-(4-phosphanylpiperidin-1-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 176963119
3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten
CID 158173505
3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170953540
1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
CID 171598711

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde (CID 170952442) is 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Cl)c(N3CCC(C=O)CC3)c21.
What is the InChIKey of 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde?
The InChIKey is ZUQLCKVGQMLXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-22-17-13(24(19(22)28)14-4-5-15(26)21-18(14)27)3-2-12(20)16(17)23-8-6-11(10-25)7-9-23/h2-3,10-11,14H,4-9H2,1H3,(H,21,26,27).
What are the key properties of 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde?
1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde has a molecular weight of 404.85 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170952442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).