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

C28H33BrN4O5 — CID 67139488

IUPAC2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C28H32N4O5.BrH/c1-28(2,3)20-12-19(13-23(36-11-5-4-10-29)26(20)37-16-24(34)35)22(33)15-32-14-18-8-9-21(17-6-7-17)31-25(18)27(32)30;/h8-9,12-13,17,30H,4-7,11,14-16H2,1-3H3,(H,34,35);1H/b30-27-;
InChIKeyXHALPMHWHKMEJE-NHUYCKTKSA-N
MW585.50 g/mol
LogP5.00
Rot. Bonds11

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

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide (PubChem CID 67139488) has the molecular formula C28H33BrN4O5 and a molecular weight of 585.50 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide
PubChem CID67139488
Molecular FormulaC28H33BrN4O5
Molecular Weight585.50 g/mol
Exact Mass584.16
IUPAC Name2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C28H32N4O5.BrH/c1-28(2,3)20-12-19(13-23(36-11-5-4-10-29)26(20)37-16-24(34)35)22(33)15-32-14-18-8-9-21(17-6-7-17)31-25(18)27(32)30;/h8-9,12-13,17,30H,4-7,11,14-16H2,1-3H3,(H,34,35);1H/b30-27-;
InChIKeyXHALPMHWHKMEJE-NHUYCKTKSA-N
XLogP5.00
TPSA136.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.50
LogP ≤ 55.00
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 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide?
The IUPAC name of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide (CID 67139488) is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide.
What is the SMILES notation for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide?
The canonical SMILES for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide?
The InChIKey is XHALPMHWHKMEJE-NHUYCKTKSA-N. The full InChI is InChI=1S/C28H32N4O5.BrH/c1-28(2,3)20-12-19(13-23(36-11-5-4-10-29)26(20)37-16-24(34)35)22(33)15-32-14-18-8-9-21(17-6-7-17)31-25(18)27(32)30;/h8-9,12-13,17,30H,4-7,11,14-16H2,1-3H3,(H,34,35);1H/b30-27-;.
What are the key properties of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide?
2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide has a molecular weight of 585.50 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide is sourced from PubChem (CID 67139488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).