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

About 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

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 (PubChem CID 169206242) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	169206242
Molecular Formula	C28H29N5O4
Molecular Weight	499.57 g/mol
Exact Mass	499.22
IUPAC Name	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
SMILES	O=C1CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5ccn(C6COC6)c5n4)ccc3C2=O)C(=O)N1
InChI	InChI=1S/C28H29N5O4/c34-25-6-5-24(27(35)30-25)33-14-18-11-17(3-4-22(18)28(33)36)23-12-19(13-31-8-1-2-9-31)21-7-10-32(26(21)29-23)20-15-37-16-20/h3-4,7,10-12,20,24H,1-2,5-6,8-9,13-16H2,(H,30,34,35)
InChIKey	OZSNWUQQBQCHTP-UHFFFAOYSA-N
XLogP	2.63
TPSA	96.77 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5ccn(C6COC6)c5n4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 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?

The InChIKey is OZSNWUQQBQCHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c34-25-6-5-24(27(35)30-25)33-14-18-11-17(3-4-22(18)28(33)36)23-12-19(13-31-8-1-2-9-31)21-7-10-32(26(21)29-23)20-15-37-16-20/h3-4,7,10-12,20,24H,1-2,5-6,8-9,13-16H2,(H,30,34,35).

What are the key properties of 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?

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 has a molecular weight of 499.57 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169206242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).