4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol

C50H70N6O3 — CID 149343885

IUPAC4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
SMILESCC(c1cc(CN2CC=CC2)c(O)c(CN2CCCC2)c1)(c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1
InChIInChI=1S/C50H70N6O3/c1-50(44-26-38(32-51-14-2-3-15-51)47(57)39(27-44)33-52-16-4-5-17-52,45-28-40(34-53-18-6-7-19-53)48(58)41(29-45)35-54-20-8-9-21-54)46-30-42(36-55-22-10-11-23-55)49(59)43(31-46)37-56-24-12-13-25-56/h2-3,26-31,57-59H,4-25,32-37H2,1H3
InChIKeyYERWUWJAGSXUGQ-UHFFFAOYSA-N
MW803.15 g/mol
LogP7.51
Rot. Bonds15

About 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol

4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol (PubChem CID 149343885) has the molecular formula C50H70N6O3 and a molecular weight of 803.15 g/mol. Its IUPAC name is 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
PubChem CID149343885
Molecular FormulaC50H70N6O3
Molecular Weight803.15 g/mol
Exact Mass802.55
IUPAC Name4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
SMILESCC(c1cc(CN2CC=CC2)c(O)c(CN2CCCC2)c1)(c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1
InChIInChI=1S/C50H70N6O3/c1-50(44-26-38(32-51-14-2-3-15-51)47(57)39(27-44)33-52-16-4-5-17-52,45-28-40(34-53-18-6-7-19-53)48(58)41(29-45)35-54-20-8-9-21-54)46-30-42(36-55-22-10-11-23-55)49(59)43(31-46)37-56-24-12-13-25-56/h2-3,26-31,57-59H,4-25,32-37H2,1H3
InChIKeyYERWUWJAGSXUGQ-UHFFFAOYSA-N
XLogP7.51
TPSA80.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.15
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 70481407
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride
CID 70481406
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2,6-bis(2,2-dimethylpropyl)-4-(piperidin-1-ylmethyl)phenol
CID 21092695
5-[1,1-bis[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,7-bis(pyrrolidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-ol
CID 163646440
4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol
CID 550773
4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol
CID 90048744
4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 14293697
2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol
CID 15687088
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride
CID 90123075
4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417336

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol (CID 149343885) is 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol is CC(c1cc(CN2CC=CC2)c(O)c(CN2CCCC2)c1)(c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1.
What is the InChIKey of 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is YERWUWJAGSXUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N6O3/c1-50(44-26-38(32-51-14-2-3-15-51)47(57)39(27-44)33-52-16-4-5-17-52,45-28-40(34-53-18-6-7-19-53)48(58)41(29-45)35-54-20-8-9-21-54)46-30-42(36-55-22-10-11-23-55)49(59)43(31-46)37-56-24-12-13-25-56/h2-3,26-31,57-59H,4-25,32-37H2,1H3.
What are the key properties of 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 803.15 g/mol, XLogP of 7.51, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 149343885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).