tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride

C47H56ClN5O7 — CID 159375037

IUPACtert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1.Cl.Oc1ccc(-c2cc3c(c(OC[C@H]4CCNC4)c2)C=NC3)cc1
InChIInChI=1S/C28H35N3O5.C19H20N2O2.ClH/c1-28(2,3)36-27(33)30-12-11-19(17-30)18-35-25-15-21(20-7-9-22(32)10-8-20)14-24-23(25)16-29-31(24)26-6-4-5-13-34-26;22-17-3-1-14(2-4-17)15-7-16-10-21-11-18(16)19(8-15)23-12-13-5-6-20-9-13;/h7-10,14-16,19,26,32H,4-6,11-13,17-18H2,1-3H3;1-4,7-8,11,13,20,22H,5-6,9-10,12H2;1H/t19-,26?;13-;/m00./s1
InChIKeyWIHQRYROMQQIRQ-OMHUXFBESA-N
MW838.45 g/mol
LogP9.15
Rot. Bonds9

About tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride

tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride (PubChem CID 159375037) has the molecular formula C47H56ClN5O7 and a molecular weight of 838.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride
PubChem CID159375037
Molecular FormulaC47H56ClN5O7
Molecular Weight838.45 g/mol
Exact Mass837.39
IUPAC Nametert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1.Cl.Oc1ccc(-c2cc3c(c(OC[C@H]4CCNC4)c2)C=NC3)cc1
InChIInChI=1S/C28H35N3O5.C19H20N2O2.ClH/c1-28(2,3)36-27(33)30-12-11-19(17-30)18-35-25-15-21(20-7-9-22(32)10-8-20)14-24-23(25)16-29-31(24)26-6-4-5-13-34-26;22-17-3-1-14(2-4-17)15-7-16-10-21-11-18(16)19(8-15)23-12-13-5-6-20-9-13;/h7-10,14-16,19,26,32H,4-6,11-13,17-18H2,1-3H3;1-4,7-8,11,13,20,22H,5-6,9-10,12H2;1H/t19-,26?;13-;/m00./s1
InChIKeyWIHQRYROMQQIRQ-OMHUXFBESA-N
XLogP9.15
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.45
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride with MolForge

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Related Compounds

Tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459614
Tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459656
Tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
CID 137471163
4-[4-[2-(Azetidin-3-yl)propan-2-yloxy]-1-(oxan-2-yl)indazol-6-yl]-2-fluorophenol
CID 137471169
Tert-butyl 3-[[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 162517298
Tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 162517306
Tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 162517311
tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclopentyl]carbamate
CID 162752494
tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
CID 162752514
tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-[(2S)-oxan-2-yl]indazol-4-yl]oxycyclopentyl]carbamate
CID 162752516
tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate
CID 162752525
tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
CID 162752528

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride (CID 159375037) is tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride is CC(C)(C)OC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1.Cl.Oc1ccc(-c2cc3c(c(OC[C@H]4CCNC4)c2)C=NC3)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride?
The InChIKey is WIHQRYROMQQIRQ-OMHUXFBESA-N. The full InChI is InChI=1S/C28H35N3O5.C19H20N2O2.ClH/c1-28(2,3)36-27(33)30-12-11-19(17-30)18-35-25-15-21(20-7-9-22(32)10-8-20)14-24-23(25)16-29-31(24)26-6-4-5-13-34-26;22-17-3-1-14(2-4-17)15-7-16-10-21-11-18(16)19(8-15)23-12-13-5-6-20-9-13;/h7-10,14-16,19,26,32H,4-6,11-13,17-18H2,1-3H3;1-4,7-8,11,13,20,22H,5-6,9-10,12H2;1H/t19-,26?;13-;/m00./s1.
What are the key properties of tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride?
tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride has a molecular weight of 838.45 g/mol, XLogP of 9.15, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride is sourced from PubChem (CID 159375037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).