tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate

C27H32ClN3O5 — CID 162752504

IUPACtert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32ClN3O5/c1-27(2,3)36-26(33)30-18-13-19(14-18)35-24-12-17(16-7-8-23(32)21(28)10-16)11-22-20(24)15-29-31(22)25-6-4-5-9-34-25/h7-8,10-12,15,18-19,25,32H,4-6,9,13-14H2,1-3H3,(H,30,33)
InChIKeyJDOZLJDOUYKMSI-UHFFFAOYSA-N
MW514.02 g/mol
LogP6.20
Rot. Bonds5

About tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate

tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate (PubChem CID 162752504) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
PubChem CID162752504
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC Nametert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32ClN3O5/c1-27(2,3)36-26(33)30-18-13-19(14-18)35-24-12-17(16-7-8-23(32)21(28)10-16)11-22-20(24)15-29-31(22)25-6-4-5-9-34-25/h7-8,10-12,15,18-19,25,32H,4-6,9,13-14H2,1-3H3,(H,30,33)
InChIKeyJDOZLJDOUYKMSI-UHFFFAOYSA-N
XLogP6.20
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclopentyl]carbamate
CID 162752494
4-[7-[2-(azetidin-3-yl)propan-2-yloxy]-3H-isoindol-5-yl]-2-chlorophenol;tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
CID 159801102
[3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate
CID 175706680
tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate
CID 177282312
tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate
CID 175416089
tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate
CID 177285066
tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate
CID 165371294
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-3-carbonitrile
CID 137471115
tert-butyl N-[7-methoxy-1-(oxan-2-yl)indazol-6-yl]carbamate
CID 171597592
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
tert-butyl 3-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170351522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate (CID 162752504) is tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The InChIKey is JDOZLJDOUYKMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-27(2,3)36-26(33)30-18-13-19(14-18)35-24-12-17(16-7-8-23(32)21(28)10-16)11-22-20(24)15-29-31(22)25-6-4-5-9-34-25/h7-8,10-12,15,18-19,25,32H,4-6,9,13-14H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate has a molecular weight of 514.02 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate is sourced from PubChem (CID 162752504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).