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

C21H28N4O5 — CID 176694942

IUPAC3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
SMILESCOC(OC)C1CCN(c2ccc3c(n2)C(C)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H28N4O5/c1-12-18-14(20(28)25(12)15-5-7-17(26)23-19(15)27)4-6-16(22-18)24-10-8-13(9-11-24)21(29-2)30-3/h4,6,12-13,15,21H,5,7-11H2,1-3H3,(H,23,26,27)
InChIKeyQMAMIUZLUUOMLT-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.24
Rot. Bonds5

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

3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 176694942) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
PubChem CID176694942
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
SMILESCOC(OC)C1CCN(c2ccc3c(n2)C(C)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H28N4O5/c1-12-18-14(20(28)25(12)15-5-7-17(26)23-19(15)27)4-6-16(22-18)24-10-8-13(9-11-24)21(29-2)30-3/h4,6,12-13,15,21H,5,7-11H2,1-3H3,(H,23,26,27)
InChIKeyQMAMIUZLUUOMLT-UHFFFAOYSA-N
XLogP1.24
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidine-4-carbaldehyde
CID 176695594
3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-oxo-1-pyridinyl]piperidine-2,6-dione
CID 170954059
3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
CID 176705444
3-(1-methyl-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163222672
3-(5-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 139483267
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165138113
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137919
3-[[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]piperidine-2,6-dione
CID 176705502
3-(7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 176695414
3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673280
3-(4-iodo-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156528333
5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156866654

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is COC(OC)C1CCN(c2ccc3c(n2)C(C)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
The InChIKey is QMAMIUZLUUOMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-12-18-14(20(28)25(12)15-5-7-17(26)23-19(15)27)4-6-16(22-18)24-10-8-13(9-11-24)21(29-2)30-3/h4,6,12-13,15,21H,5,7-11H2,1-3H3,(H,23,26,27).
What are the key properties of 3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 416.48 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethoxymethyl)piperidin-1-yl]-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 176694942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).