3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206815) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	169206815
Molecular Formula	C28H29N5O4
Molecular Weight	499.57 g/mol
Exact Mass	499.22
IUPAC Name	3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	O=C1CCC(N2Cc3cc(-c4cc(CN5CC6COCC(C6)C5)c5cc[nH]c5n4)ccc3C2=O)C(=O)N1
InChI	InChI=1S/C28H29N5O4/c34-25-4-3-24(27(35)31-25)33-13-19-8-18(1-2-22(19)28(33)36)23-9-20(21-5-6-29-26(21)30-23)12-32-10-16-7-17(11-32)15-37-14-16/h1-2,5-6,8-9,16-17,24H,3-4,7,10-15H2,(H,29,30)(H,31,34,35)
InChIKey	JAIFLSXDBPCLMC-UHFFFAOYSA-N
XLogP	2.46
TPSA	107.63 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206815) is 3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-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-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(CN5CC6COCC(C6)C5)c5cc[nH]c5n4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JAIFLSXDBPCLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c34-25-4-3-24(27(35)31-25)33-13-19-8-18(1-2-22(19)28(33)36)23-9-20(21-5-6-29-26(21)30-23)12-32-10-16-7-17(11-32)15-37-14-16/h1-2,5-6,8-9,16-17,24H,3-4,7,10-15H2,(H,29,30)(H,31,34,35).

What are the key properties of 3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-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 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).