2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol

C47H54Cl2N2O6 — CID 155483840

IUPAC2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4cc(OCC)c(CN5CC6(CC(O)C6)C5)cc4Cl)cccc32)c(Cl)cc1CN1CCC(O)CC1
InChIInChI=1S/C47H54Cl2N2O6/c1-3-54-43-21-45(39(48)19-29(43)25-50-17-15-31(52)16-18-50)56-41-13-11-35-33(7-5-9-37(35)41)34-8-6-10-38-36(34)12-14-42(38)57-46-22-44(55-4-2)30(20-40(46)49)26-51-27-47(28-51)23-32(53)24-47/h5-10,19-22,31-32,41-42,52-53H,3-4,11-18,23-28H2,1-2H3/t41-,42-/m0/s1
InChIKeyOTCGNAJIWCPYRE-COCZKOEFSA-N
MW813.86 g/mol
LogP9.50
Rot. Bonds13

About 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol

2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol (PubChem CID 155483840) has the molecular formula C47H54Cl2N2O6 and a molecular weight of 813.86 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol
PubChem CID155483840
Molecular FormulaC47H54Cl2N2O6
Molecular Weight813.86 g/mol
Exact Mass812.34
IUPAC Name2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4cc(OCC)c(CN5CC6(CC(O)C6)C5)cc4Cl)cccc32)c(Cl)cc1CN1CCC(O)CC1
InChIInChI=1S/C47H54Cl2N2O6/c1-3-54-43-21-45(39(48)19-29(43)25-50-17-15-31(52)16-18-50)56-41-13-11-35-33(7-5-9-37(35)41)34-8-6-10-38-36(34)12-14-42(38)57-46-22-44(55-4-2)30(20-40(46)49)26-51-27-47(28-51)23-32(53)24-47/h5-10,19-22,31-32,41-42,52-53H,3-4,11-18,23-28H2,1-2H3/t41-,42-/m0/s1
InChIKeyOTCGNAJIWCPYRE-COCZKOEFSA-N
XLogP9.50
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.86
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol?
The IUPAC name of 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol (CID 155483840) is 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol.
What is the SMILES notation for 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol?
The canonical SMILES for 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol is CCOc1cc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4cc(OCC)c(CN5CC6(CC(O)C6)C5)cc4Cl)cccc32)c(Cl)cc1CN1CCC(O)CC1.
What is the InChIKey of 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol?
The InChIKey is OTCGNAJIWCPYRE-COCZKOEFSA-N. The full InChI is InChI=1S/C47H54Cl2N2O6/c1-3-54-43-21-45(39(48)19-29(43)25-50-17-15-31(52)16-18-50)56-41-13-11-35-33(7-5-9-37(35)41)34-8-6-10-38-36(34)12-14-42(38)57-46-22-44(55-4-2)30(20-40(46)49)26-51-27-47(28-51)23-32(53)24-47/h5-10,19-22,31-32,41-42,52-53H,3-4,11-18,23-28H2,1-2H3/t41-,42-/m0/s1.
What are the key properties of 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol?
2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol has a molecular weight of 813.86 g/mol, XLogP of 9.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 155483840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).