3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H52N6O6 — CID 167395279

About 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167395279) has the molecular formula C45H52N6O6 and a molecular weight of 772.95 g/mol. Its IUPAC name is 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167395279
• Molecular Formula: C45H52N6O6
• Molecular Weight: 772.95 g/mol
• Exact Mass: 772.39
• IUPAC Name: 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccc(N4CCC4)cc23)cc(OC)c1CN1CCC(N2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C45H52N6O6/c1-47-26-37(36-24-33(49-15-4-16-49)6-8-35(36)44(47)54)30-22-40(56-2)38(41(23-30)57-3)27-48-17-13-32(14-18-48)50-19-11-28(12-20-50)29-5-7-34-31(21-29)25-51(45(34)55)39-9-10-42(52)46-43(39)53/h5-8,21-24,26,28,32,39H,4,9-20,25,27H2,1-3H3,(H,46,52,53)
• InChIKey: QKUQNRNCHTZZSF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 116.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.95
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167395279) is 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccc(N4CCC4)cc23)cc(OC)c1CN1CCC(N2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QKUQNRNCHTZZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N6O6/c1-47-26-37(36-24-33(49-15-4-16-49)6-8-35(36)44(47)54)30-22-40(56-2)38(41(23-30)57-3)27-48-17-13-32(14-18-48)50-19-11-28(12-20-50)29-5-7-34-31(21-29)25-51(45(34)55)39-9-10-42(52)46-43(39)53/h5-8,21-24,26,28,32,39H,4,9-20,25,27H2,1-3H3,(H,46,52,53).

What are the key properties of 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 772.95 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167395279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).