4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide

C40H45N7O4 — CID 178055933

About 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide

4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide (PubChem CID 178055933) has the molecular formula C40H45N7O4 and a molecular weight of 687.85 g/mol. Its IUPAC name is 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
• PubChem CID: 178055933
• Molecular Formula: C40H45N7O4
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.35
• IUPAC Name: 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
• SMILES: CN1CCC[C@@H]1c1cc2cnc(NC(=O)c3ccc(CCCC4CCN(c5cccc6c5CN([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)cc2[nH]1
• InChI: InChI=1S/C40H45N7O4/c1-45-18-4-9-34(45)32-21-28-23-41-36(22-31(28)42-32)43-38(49)27-12-10-25(11-13-27)5-2-6-26-16-19-46(20-17-26)33-8-3-7-29-30(33)24-47(40(29)51)35-14-15-37(48)44-39(35)50/h3,7-8,10-13,21-23,26,34-35,42H,2,4-6,9,14-20,24H2,1H3,(H,41,43,49)(H,44,48,50)/t34-,35-/m1/s1
• InChIKey: WSGGXINFOYSPRN-VSJLXWSYSA-N
• XLogP: 5.58
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?

The IUPAC name of 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide (CID 178055933) is 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide.

What is the SMILES notation for 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?

The canonical SMILES for 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide is CN1CCC[C@@H]1c1cc2cnc(NC(=O)c3ccc(CCCC4CCN(c5cccc6c5CN([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)cc2[nH]1.

What is the InChIKey of 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?

The InChIKey is WSGGXINFOYSPRN-VSJLXWSYSA-N. The full InChI is InChI=1S/C40H45N7O4/c1-45-18-4-9-34(45)32-21-28-23-41-36(22-31(28)42-32)43-38(49)27-12-10-25(11-13-27)5-2-6-26-16-19-46(20-17-26)33-8-3-7-29-30(33)24-47(40(29)51)35-14-15-37(48)44-39(35)50/h3,7-8,10-13,21-23,26,34-35,42H,2,4-6,9,14-20,24H2,1H3,(H,41,43,49)(H,44,48,50)/t34-,35-/m1/s1.

What are the key properties of 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?

4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide has a molecular weight of 687.85 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide is sourced from PubChem (CID 178055933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).