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

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

2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid (PubChem CID 69460422) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid.

Molecular Properties

Compound Name	2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
PubChem CID	69460422
Molecular Formula	C25H29N5O6
Molecular Weight	495.54 g/mol
Exact Mass	495.21
IUPAC Name	2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
SMILES	[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC(=O)O)cc(N2CCCC2)c1
InChI	InChI=1S/C25H29N5O6/c1-3-35-20-10-16-12-30(24(26)22(16)28-23(20)25(34)27-2)13-19(31)15-8-17(29-6-4-5-7-29)11-18(9-15)36-14-21(32)33/h8-11,26H,3-7,12-14H2,1-2H3,(H,27,34)(H,32,33)/b26-24-
InChIKey	JPILWEQAIITCCD-LCUIJRPUSA-N
XLogP	1.93
TPSA	145.15 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid?

The IUPAC name of 2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid (CID 69460422) is 2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC(=O)O)cc(N2CCCC2)c1.

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

The InChIKey is JPILWEQAIITCCD-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-3-35-20-10-16-12-30(24(26)22(16)28-23(20)25(34)27-2)13-19(31)15-8-17(29-6-4-5-7-29)11-18(9-15)36-14-21(32)33/h8-11,26H,3-7,12-14H2,1-2H3,(H,27,34)(H,32,33)/b26-24-.

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

2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid has a molecular weight of 495.54 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid is sourced from PubChem (CID 69460422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).