tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate

C25H31N3O3 — CID 137387145

IUPACtert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)C21CC(C2c3ccccc3-c3cncn32)C1O
InChIInChI=1S/C25H31N3O3/c1-24(2,3)31-23(30)27-12-15-8-9-16(13-27)25(15)10-19(22(25)29)21-18-7-5-4-6-17(18)20-11-26-14-28(20)21/h4-7,11,14-16,19,21-22,29H,8-10,12-13H2,1-3H3
InChIKeyIOSNUIFAXRJZTA-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate

tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate (PubChem CID 137387145) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate
PubChem CID137387145
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nametert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)C21CC(C2c3ccccc3-c3cncn32)C1O
InChIInChI=1S/C25H31N3O3/c1-24(2,3)31-23(30)27-12-15-8-9-16(13-27)25(15)10-19(22(25)29)21-18-7-5-4-6-17(18)20-11-26-14-28(20)21/h4-7,11,14-16,19,21-22,29H,8-10,12-13H2,1-3H3
InChIKeyIOSNUIFAXRJZTA-UHFFFAOYSA-N
XLogP4.10
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate with MolForge

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Related Compounds

(2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid
CID 146484848
tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 153484868
tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate
CID 137387091
tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate
CID 163708905
(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 137405962
1-[4-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone
CID 129282717
1-[(3R,4R)-3-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone
CID 129296462
tert-butyl 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate
CID 129282845
tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate
CID 70874709
tert-butyl 4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylate
CID 66558721
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
tert-butyl N-[[4-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-8-azaspiro[4.5]decan-8-yl]sulfonyl]carbamate
CID 146484739

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate?
The IUPAC name of tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate (CID 137387145) is tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)C21CC(C2c3ccccc3-c3cncn32)C1O.
What is the InChIKey of tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate?
The InChIKey is IOSNUIFAXRJZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-24(2,3)31-23(30)27-12-15-8-9-16(13-27)25(15)10-19(22(25)29)21-18-7-5-4-6-17(18)20-11-26-14-28(20)21/h4-7,11,14-16,19,21-22,29H,8-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate?
tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 137387145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).