2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid

C31H41N5O7 — CID 69462997

About 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid

2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid (PubChem CID 69462997) has the molecular formula C31H41N5O7 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid
• PubChem CID: 69462997
• Molecular Formula: C31H41N5O7
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.30
• IUPAC Name: 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid
• SMILES: [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(COC)C2)c(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H41N5O7/c1-7-42-24-12-20-14-36(29(32)26(20)34-27(24)30(40)33-5)15-23(37)19-10-21(31(2,3)4)28(43-17-25(38)39)22(11-19)35-9-8-18(13-35)16-41-6/h10-12,18,32H,7-9,13-17H2,1-6H3,(H,33,40)(H,38,39)/b32-29-
• InChIKey: MKGYXNCQTKXOBH-OVXWJCGASA-N
• XLogP: 3.10
• TPSA: 154.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid (CID 69462997) is 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(COC)C2)c(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid?

The InChIKey is MKGYXNCQTKXOBH-OVXWJCGASA-N. The full InChI is InChI=1S/C31H41N5O7/c1-7-42-24-12-20-14-36(29(32)26(20)34-27(24)30(40)33-5)15-23(37)19-10-21(31(2,3)4)28(43-17-25(38)39)22(11-19)35-9-8-18(13-35)16-41-6/h10-12,18,32H,7-9,13-17H2,1-6H3,(H,33,40)(H,38,39)/b32-29-.

What are the key properties of 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid?

2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid has a molecular weight of 595.70 g/mol, XLogP of 3.10, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 69462997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).