tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate

C26H26N2O4 — CID 134413097

IUPACtert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2Cc3cc(-c4cc(O)cc5ccccc45)ccc3C2=O)C1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)32-25(31)27-14-19(15-27)28-13-18-10-17(8-9-22(18)24(28)30)23-12-20(29)11-16-6-4-5-7-21(16)23/h4-12,19,29H,13-15H2,1-3H3
InChIKeyGIMPQUMPRLUACT-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.79
Rot. Bonds2

About tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate

tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate (PubChem CID 134413097) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate
PubChem CID134413097
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Nametert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2Cc3cc(-c4cc(O)cc5ccccc45)ccc3C2=O)C1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)32-25(31)27-14-19(15-27)28-13-18-10-17(8-9-22(18)24(28)30)23-12-20(29)11-16-6-4-5-7-21(16)23/h4-12,19,29H,13-15H2,1-3H3
InChIKeyGIMPQUMPRLUACT-UHFFFAOYSA-N
XLogP4.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate
CID 126482737
tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621853
tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
6-naphthalen-1-yl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492515
tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate
CID 166816529
tert-butyl 11-oxo-9-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 69032865
tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate
CID 155699696
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,3-diethyl-2,6-dihydropyridine-1-carboxylate
CID 177018212

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate (CID 134413097) is tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2Cc3cc(-c4cc(O)cc5ccccc45)ccc3C2=O)C1.
What is the InChIKey of tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate?
The InChIKey is GIMPQUMPRLUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-26(2,3)32-25(31)27-14-19(15-27)28-13-18-10-17(8-9-22(18)24(28)30)23-12-20(29)11-16-6-4-5-7-21(16)23/h4-12,19,29H,13-15H2,1-3H3.
What are the key properties of tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 134413097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).