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

C49H57Cl2N5O7 — CID 159801102

IUPAC4-[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
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(Oc1cc(-c2ccc(O)c(Cl)c2)cc2c1C=NC2)C1CNC1
InChIInChI=1S/C29H36ClN3O5.C20H21ClN2O2/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26;1-20(2,15-9-23-10-15)25-19-7-13(5-14-8-22-11-16(14)19)12-3-4-18(24)17(21)6-12/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3;3-7,11,15,23-24H,8-10H2,1-2H3
InChIKeyNJUKNDICSQAMTN-UHFFFAOYSA-N
MW898.93 g/mol
LogP10.81
Rot. Bonds9

About 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

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 (PubChem CID 159801102) has the molecular formula C49H57Cl2N5O7 and a molecular weight of 898.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159801102
Molecular FormulaC49H57Cl2N5O7
Molecular Weight898.93 g/mol
Exact Mass897.36
IUPAC Name4-[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
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(Oc1cc(-c2ccc(O)c(Cl)c2)cc2c1C=NC2)C1CNC1
InChIInChI=1S/C29H36ClN3O5.C20H21ClN2O2/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26;1-20(2,15-9-23-10-15)25-19-7-13(5-14-8-22-11-16(14)19)12-3-4-18(24)17(21)6-12/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3;3-7,11,15,23-24H,8-10H2,1-2H3
InChIKeyNJUKNDICSQAMTN-UHFFFAOYSA-N
XLogP10.81
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.93
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
CID 162752504
tert-butyl (2R)-2-[[6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(oxan-2-yl)indazol-4-yl]carbamoyl]morpholine-4-carboxylate;(2R)-N-[6-(4-hydroxyphenyl)-1H-isoindol-4-yl]morpholine-2-carboxamide;hydrochloride
CID 159547494
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate
CID 175416089
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
tert-butyl 3-[3-chloro-5-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 167376489
3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-3-carbonitrile
CID 137471115
tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169075048
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
CID 162517315
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate
CID 171613105
tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(Oc1cc(-c2ccc(O)c(Cl)c2)cc2c1C=NC2)C1CNC1.
What is the InChIKey of 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?
The InChIKey is NJUKNDICSQAMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O5.C20H21ClN2O2/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26;1-20(2,15-9-23-10-15)25-19-7-13(5-14-8-22-11-16(14)19)12-3-4-18(24)17(21)6-12/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3;3-7,11,15,23-24H,8-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 898.93 g/mol, XLogP of 10.81, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159801102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).