6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one

C31H35BrCl2N2O3Si — CID 140963883

About 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one

6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one (PubChem CID 140963883) has the molecular formula C31H35BrCl2N2O3Si and a molecular weight of 662.53 g/mol. Its IUPAC name is 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one.

Molecular Properties

• Compound Name: 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one
• PubChem CID: 140963883
• Molecular Formula: C31H35BrCl2N2O3Si
• Molecular Weight: 662.53 g/mol
• Exact Mass: 660.10
• IUPAC Name: 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one
• SMILES: CC(C)(C)[Si](C)(C)OC1CCC(OC2(c3ccc(Cl)cc3)c3ccc(Br)cc3C(=O)N2Cc2ccc(Cl)cn2)C1
• InChI: InChI=1S/C31H35BrCl2N2O3Si/c1-30(2,3)40(4,5)39-26-14-13-25(17-26)38-31(20-6-9-22(33)10-7-20)28-15-8-21(32)16-27(28)29(37)36(31)19-24-12-11-23(34)18-35-24/h6-12,15-16,18,25-26H,13-14,17,19H2,1-5H3
• InChIKey: WLXMJPRXNVOEQW-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.53
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one?

The IUPAC name of 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one (CID 140963883) is 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one.

What is the SMILES notation for 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one?

The canonical SMILES for 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one is CC(C)(C)[Si](C)(C)OC1CCC(OC2(c3ccc(Cl)cc3)c3ccc(Br)cc3C(=O)N2Cc2ccc(Cl)cn2)C1.

What is the InChIKey of 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one?

The InChIKey is WLXMJPRXNVOEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrCl2N2O3Si/c1-30(2,3)40(4,5)39-26-14-13-25(17-26)38-31(20-6-9-22(33)10-7-20)28-15-8-21(32)16-27(28)29(37)36(31)19-24-12-11-23(34)18-35-24/h6-12,15-16,18,25-26H,13-14,17,19H2,1-5H3.

What are the key properties of 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one?

6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one has a molecular weight of 662.53 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one is sourced from PubChem (CID 140963883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).