2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid

C23H27N3O5 — CID 67138115

About 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid

2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid (PubChem CID 67138115) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid
• PubChem CID: 67138115
• Molecular Formula: C23H27N3O5
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.20
• IUPAC Name: 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid
• SMILES: [H]/N=C1/c2nc(C)c(CO)cc2CN1CC(=O)c1ccc(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C23H27N3O5/c1-13-16(11-27)7-15-9-26(22(24)21(15)25-13)10-18(28)14-5-6-19(31-12-20(29)30)17(8-14)23(2,3)4/h5-8,24,27H,9-12H2,1-4H3,(H,29,30)/b24-22-
• InChIKey: QOEPTPGMVCZTFL-GYHWCHFESA-N
• XLogP: 2.67
• TPSA: 123.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid (CID 67138115) is 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid is [H]/N=C1/c2nc(C)c(CO)cc2CN1CC(=O)c1ccc(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid?

The InChIKey is QOEPTPGMVCZTFL-GYHWCHFESA-N. The full InChI is InChI=1S/C23H27N3O5/c1-13-16(11-27)7-15-9-26(22(24)21(15)25-13)10-18(28)14-5-6-19(31-12-20(29)30)17(8-14)23(2,3)4/h5-8,24,27H,9-12H2,1-4H3,(H,29,30)/b24-22-.

What are the key properties of 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid?

2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid has a molecular weight of 425.49 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[2-[3-(hydroxymethyl)-7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 67138115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).