1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde

C19H22N4O4 — CID 176695594

IUPAC1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde
SMILESCC1c2nc(N3CCC(C=O)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C19H22N4O4/c1-11-17-13(19(27)23(11)14-3-5-16(25)21-18(14)26)2-4-15(20-17)22-8-6-12(10-24)7-9-22/h2,4,10-12,14H,3,5-9H2,1H3,(H,21,25,26)
InChIKeyKDWFLKOWBFLIOR-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.82
Rot. Bonds3

About 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde

1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde (PubChem CID 176695594) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde
PubChem CID176695594
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde
SMILESCC1c2nc(N3CCC(C=O)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C19H22N4O4/c1-11-17-13(19(27)23(11)14-3-5-16(25)21-18(14)26)2-4-15(20-17)22-8-6-12(10-24)7-9-22/h2,4,10-12,14H,3,5-9H2,1H3,(H,21,25,26)
InChIKeyKDWFLKOWBFLIOR-UHFFFAOYSA-N
XLogP0.82
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 176694942
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-4-carbaldehyde
CID 165136850
(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
CID 146485017
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 166113555
3-(1-methyl-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163222672
3-(7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 176695414
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-6-methyl-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
CID 170362070
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
CID 176695485
3-(4-iodo-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156528333
3-(5-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 139483267
1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
CID 170952442
3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673280

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde (CID 176695594) is 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde is CC1c2nc(N3CCC(C=O)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O.
What is the InChIKey of 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde?
The InChIKey is KDWFLKOWBFLIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-11-17-13(19(27)23(11)14-3-5-16(25)21-18(14)26)2-4-15(20-17)22-8-6-12(10-24)7-9-22/h2,4,10-12,14H,3,5-9H2,1H3,(H,21,25,26).
What are the key properties of 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde?
1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde has a molecular weight of 370.41 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 176695594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).