ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide

C33H45BrFN3O6 — CID 69460771

IUPACethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCCC2)c(OCCCCC(=O)OCC)c(C(C)(C)C)c1
InChIInChI=1S/C33H44FN3O6.BrH/c1-7-42-27(39)12-8-11-15-43-30-23(33(2,3)4)16-21(17-24(30)36-13-9-10-14-36)25(38)20-37-19-22-18-26(40-5)31(41-6)29(34)28(22)32(37)35;/h16-18,35H,7-15,19-20H2,1-6H3;1H/b35-32-;
InChIKeyQBCBYTXIAYUGHP-KCOKEDLUSA-N
MW678.64 g/mol
LogP6.45
Rot. Bonds13

About ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide

ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide (PubChem CID 69460771) has the molecular formula C33H45BrFN3O6 and a molecular weight of 678.64 g/mol. Its IUPAC name is ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide.

Molecular Properties

Compound Nameethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide
PubChem CID69460771
Molecular FormulaC33H45BrFN3O6
Molecular Weight678.64 g/mol
Exact Mass677.25
IUPAC Nameethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCCC2)c(OCCCCC(=O)OCC)c(C(C)(C)C)c1
InChIInChI=1S/C33H44FN3O6.BrH/c1-7-42-27(39)12-8-11-15-43-30-23(33(2,3)4)16-21(17-24(30)36-13-9-10-14-36)25(38)20-37-19-22-18-26(40-5)31(41-6)29(34)28(22)32(37)35;/h16-18,35H,7-15,19-20H2,1-6H3;1H/b35-32-;
InChIKeyQBCBYTXIAYUGHP-KCOKEDLUSA-N
XLogP6.45
TPSA101.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
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 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide?
The IUPAC name of ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide (CID 69460771) is ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide.
What is the SMILES notation for ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide?
The canonical SMILES for ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide is Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCCC2)c(OCCCCC(=O)OCC)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide?
The InChIKey is QBCBYTXIAYUGHP-KCOKEDLUSA-N. The full InChI is InChI=1S/C33H44FN3O6.BrH/c1-7-42-27(39)12-8-11-15-43-30-23(33(2,3)4)16-21(17-24(30)36-13-9-10-14-36)25(38)20-37-19-22-18-26(40-5)31(41-6)29(34)28(22)32(37)35;/h16-18,35H,7-15,19-20H2,1-6H3;1H/b35-32-;.
What are the key properties of ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide?
ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide has a molecular weight of 678.64 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoate;hydrobromide is sourced from PubChem (CID 69460771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).