3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C33H34N6O4 — CID 167294392

About 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167294392) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167294392
• Molecular Formula: C33H34N6O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)C(=O)N(c5ncccn5)CCC6)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H34N6O4/c40-29-9-8-28(30(41)36-29)39-20-25-18-24(6-7-26(25)31(39)42)22-10-15-37(16-11-22)19-21-4-5-23-3-1-14-38(32(43)27(23)17-21)33-34-12-2-13-35-33/h2,4-7,12-13,17-18,22,28H,1,3,8-11,14-16,19-20H2,(H,36,40,41)
• InChIKey: UIGDUPHVQZOWCF-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
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 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167294392) is 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)C(=O)N(c5ncccn5)CCC6)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UIGDUPHVQZOWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c40-29-9-8-28(30(41)36-29)39-20-25-18-24(6-7-26(25)31(39)42)22-10-15-37(16-11-22)19-21-4-5-23-3-1-14-38(32(43)27(23)17-21)33-34-12-2-13-35-33/h2,4-7,12-13,17-18,22,28H,1,3,8-11,14-16,19-20H2,(H,36,40,41).

What are the key properties of 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 578.67 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167294392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).