3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H31N5O3 — CID 169206874

IUPAC3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ccc2c(CN3CCCCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21
InChIInChI=1S/C28H31N5O3/c1-31-13-10-21-20(16-32-11-4-2-3-5-12-32)15-23(29-26(21)31)18-6-7-22-19(14-18)17-33(28(22)36)24-8-9-25(34)30-27(24)35/h6-7,10,13-15,24H,2-5,8-9,11-12,16-17H2,1H3,(H,30,34,35)
InChIKeyRIAFQNGVODWPOH-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.38
Rot. Bonds4

About 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206874) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169206874
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ccc2c(CN3CCCCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21
InChIInChI=1S/C28H31N5O3/c1-31-13-10-21-20(16-32-11-4-2-3-5-12-32)15-23(29-26(21)31)18-6-7-22-19(14-18)17-33(28(22)36)24-8-9-25(34)30-27(24)35/h6-7,10,13-15,24H,2-5,8-9,11-12,16-17H2,1H3,(H,30,34,35)
InChIKeyRIAFQNGVODWPOH-UHFFFAOYSA-N
XLogP3.38
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206080
3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206296
3-[6-[1-(2-methoxyethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206399
3-[6-[1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206242
3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170273422
3-[3-oxo-6-[1-propan-2-yl-7-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206282
3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206435
3-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 169206400
3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206313
3-[6-[3-(1,1-dioxothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)imidazo[4,5-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206604
3-[6-[3-amino-7-[(4-hydroxypiperidin-1-yl)methyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206680
3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206480

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206874) is 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ccc2c(CN3CCCCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21.
What is the InChIKey of 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RIAFQNGVODWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-31-13-10-21-20(16-32-11-4-2-3-5-12-32)15-23(29-26(21)31)18-6-7-22-19(14-18)17-33(28(22)36)24-8-9-25(34)30-27(24)35/h6-7,10,13-15,24H,2-5,8-9,11-12,16-17H2,1H3,(H,30,34,35).
What are the key properties of 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 485.59 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).