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

C25H30BrN5O6 — CID 69460421

IUPAC2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC(=O)O)cc(N2CCCC2)c1
InChIInChI=1S/C25H29N5O6.BrH/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);1H/b26-24-;
InChIKeyJURBLELZCRLRKM-FSKGQQLBSA-N
MW576.45 g/mol
LogP2.51
Rot. Bonds10

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;hydrobromide

2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide (PubChem CID 69460421) has the molecular formula C25H30BrN5O6 and a molecular weight of 576.45 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;hydrobromide.

Molecular Properties

Compound Name2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
PubChem CID69460421
Molecular FormulaC25H30BrN5O6
Molecular Weight576.45 g/mol
Exact Mass575.14
IUPAC Name2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC(=O)O)cc(N2CCCC2)c1
InChIInChI=1S/C25H29N5O6.BrH/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);1H/b26-24-;
InChIKeyJURBLELZCRLRKM-FSKGQQLBSA-N
XLogP2.51
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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;hydrobromide?
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;hydrobromide (CID 69460421) 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;hydrobromide.
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;hydrobromide?
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;hydrobromide is Br.[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;hydrobromide?
The InChIKey is JURBLELZCRLRKM-FSKGQQLBSA-N. The full InChI is InChI=1S/C25H29N5O6.BrH/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);1H/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;hydrobromide?
2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide has a molecular weight of 576.45 g/mol, XLogP of 2.51, 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;hydrobromide is sourced from PubChem (CID 69460421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).