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

C33H45BrN4O5 — CID 67137905

IUPACethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(O)CC2)c(OCCCC(=O)OCC)c(C(C)(C)C)c1
InChIInChI=1S/C33H44N4O5.BrH/c1-5-41-29(40)7-6-16-42-31-25(33(2,3)4)17-23(18-27(31)36-14-12-24(38)13-15-36)28(39)20-37-19-22-10-11-26(21-8-9-21)35-30(22)32(37)34;/h10-11,17-18,21,24,34,38H,5-9,12-16,19-20H2,1-4H3;1H/b34-32-;
InChIKeyJNRVVFQEFJFXKN-ALIUJCSMSA-N
MW657.65 g/mol
LogP5.54
Rot. Bonds11

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

ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide (PubChem CID 67137905) has the molecular formula C33H45BrN4O5 and a molecular weight of 657.65 g/mol. Its IUPAC name is ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide.

Molecular Properties

Compound Nameethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide
PubChem CID67137905
Molecular FormulaC33H45BrN4O5
Molecular Weight657.65 g/mol
Exact Mass656.26
IUPAC Nameethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(O)CC2)c(OCCCC(=O)OCC)c(C(C)(C)C)c1
InChIInChI=1S/C33H44N4O5.BrH/c1-5-41-29(40)7-6-16-42-31-25(33(2,3)4)17-23(18-27(31)36-14-12-24(38)13-15-36)28(39)20-37-19-22-10-11-26(21-8-9-21)35-30(22)32(37)34;/h10-11,17-18,21,24,34,38H,5-9,12-16,19-20H2,1-4H3;1H/b34-32-;
InChIKeyJNRVVFQEFJFXKN-ALIUJCSMSA-N
XLogP5.54
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide?
The IUPAC name of ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide (CID 67137905) is ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide.
What is the SMILES notation for ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide?
The canonical SMILES for ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(O)CC2)c(OCCCC(=O)OCC)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide?
The InChIKey is JNRVVFQEFJFXKN-ALIUJCSMSA-N. The full InChI is InChI=1S/C33H44N4O5.BrH/c1-5-41-29(40)7-6-16-42-31-25(33(2,3)4)17-23(18-27(31)36-14-12-24(38)13-15-36)28(39)20-37-19-22-10-11-26(21-8-9-21)35-30(22)32(37)34;/h10-11,17-18,21,24,34,38H,5-9,12-16,19-20H2,1-4H3;1H/b34-32-;.
What are the key properties of ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide?
ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide has a molecular weight of 657.65 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide is sourced from PubChem (CID 67137905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).