4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide

C31H41BrN4O5 — CID 67139460

IUPAC4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OC)C2)c(OCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C31H40N4O5.BrH/c1-31(2,3)23-14-21(15-25(34-12-11-22(17-34)39-4)29(23)40-13-5-6-27(37)38)26(36)18-35-16-20-9-10-24(19-7-8-19)33-28(20)30(35)32;/h9-10,14-15,19,22,32H,5-8,11-13,16-18H2,1-4H3,(H,37,38);1H/b32-30-;
InChIKeyYXZLMOKJPHMELI-GWLNUVCFSA-N
MW629.60 g/mol
LogP5.33
Rot. Bonds11

About 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide

4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide (PubChem CID 67139460) has the molecular formula C31H41BrN4O5 and a molecular weight of 629.60 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide.

Molecular Properties

Compound Name4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide
PubChem CID67139460
Molecular FormulaC31H41BrN4O5
Molecular Weight629.60 g/mol
Exact Mass628.23
IUPAC Name4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OC)C2)c(OCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C31H40N4O5.BrH/c1-31(2,3)23-14-21(15-25(34-12-11-22(17-34)39-4)29(23)40-13-5-6-27(37)38)26(36)18-35-16-20-9-10-24(19-7-8-19)33-28(20)30(35)32;/h9-10,14-15,19,22,32H,5-8,11-13,16-18H2,1-4H3,(H,37,38);1H/b32-30-;
InChIKeyYXZLMOKJPHMELI-GWLNUVCFSA-N
XLogP5.33
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.60
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide?
The IUPAC name of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide (CID 67139460) is 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide.
What is the SMILES notation for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide?
The canonical SMILES for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OC)C2)c(OCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide?
The InChIKey is YXZLMOKJPHMELI-GWLNUVCFSA-N. The full InChI is InChI=1S/C31H40N4O5.BrH/c1-31(2,3)23-14-21(15-25(34-12-11-22(17-34)39-4)29(23)40-13-5-6-27(37)38)26(36)18-35-16-20-9-10-24(19-7-8-19)33-28(20)30(35)32;/h9-10,14-15,19,22,32H,5-8,11-13,16-18H2,1-4H3,(H,37,38);1H/b32-30-;.
What are the key properties of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide?
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide has a molecular weight of 629.60 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide is sourced from PubChem (CID 67139460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).