2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid

C30H38FN3O6 — CID 67139753

About 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid

2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid (PubChem CID 67139753) has the molecular formula C30H38FN3O6 and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid
• PubChem CID: 67139753
• Molecular Formula: C30H38FN3O6
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.27
• IUPAC Name: 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid
• SMILES: [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCC(CC(=O)O)CC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H38FN3O6/c1-30(2,3)20-12-18(13-21(27(20)39-5)33-9-7-17(8-10-33)11-24(36)37)22(35)16-34-15-19-14-23(38-4)28(40-6)26(31)25(19)29(34)32/h12-14,17,32H,7-11,15-16H2,1-6H3,(H,36,37)/b32-29-
• InChIKey: HGPVNLHKMDWFCX-OVXWJCGASA-N
• XLogP: 4.86
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid (CID 67139753) is 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCC(CC(=O)O)CC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid?

The InChIKey is HGPVNLHKMDWFCX-OVXWJCGASA-N. The full InChI is InChI=1S/C30H38FN3O6/c1-30(2,3)20-12-18(13-21(27(20)39-5)33-9-7-17(8-10-33)11-24(36)37)22(35)16-34-15-19-14-23(38-4)28(40-6)26(31)25(19)29(34)32/h12-14,17,32H,7-11,15-16H2,1-6H3,(H,36,37)/b32-29-.

What are the key properties of 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid?

2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid has a molecular weight of 555.65 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 67139753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).