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

C51H74N6O3 — CID 163646440

IUPAC5-[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
SMILESCC(c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)(c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)C1C=CC(CN2CCCC2)=C(O)C(CN2CCCC2)=C1
InChIInChI=1S/C51H74N6O3/c1-51(46-29-41(35-54-20-6-7-21-54)49(59)42(30-46)36-55-22-8-9-23-55,47-31-43(37-56-24-10-11-25-56)50(60)44(32-47)38-57-26-12-13-27-57)45-15-14-39(33-52-16-2-3-17-52)48(58)40(28-45)34-53-18-4-5-19-53/h14-15,28-32,45,58-60H,2-13,16-27,33-38H2,1H3
InChIKeyIIPPBLLOTWPESX-UHFFFAOYSA-N
MW819.19 g/mol
LogP7.90
Rot. Bonds15

About 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

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 (PubChem CID 163646440) has the molecular formula C51H74N6O3 and a molecular weight of 819.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID163646440
Molecular FormulaC51H74N6O3
Molecular Weight819.19 g/mol
Exact Mass818.58
IUPAC Name5-[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
SMILESCC(c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)(c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)C1C=CC(CN2CCCC2)=C(O)C(CN2CCCC2)=C1
InChIInChI=1S/C51H74N6O3/c1-51(46-29-41(35-54-20-6-7-21-54)49(59)42(30-46)36-55-22-8-9-23-55,47-31-43(37-56-24-10-11-25-56)50(60)44(32-47)38-57-26-12-13-27-57)45-15-14-39(33-52-16-2-3-17-52)48(58)40(28-45)34-53-18-4-5-19-53/h14-15,28-32,45,58-60H,2-13,16-27,33-38H2,1H3
InChIKeyIIPPBLLOTWPESX-UHFFFAOYSA-N
XLogP7.90
TPSA80.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.19
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
2,6-bis(2,2-dimethylpropyl)-4-(piperidin-1-ylmethyl)phenol
CID 21092695
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol
CID 15687088
4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol
CID 550773
2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984
4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride
CID 90123075
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]propan-2-amine
CID 117411192
4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 14293697
ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376196

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)(c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)C1C=CC(CN2CCCC2)=C(O)C(CN2CCCC2)=C1.
What is the InChIKey of 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?
The InChIKey is IIPPBLLOTWPESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74N6O3/c1-51(46-29-41(35-54-20-6-7-21-54)49(59)42(30-46)36-55-22-8-9-23-55,47-31-43(37-56-24-10-11-25-56)50(60)44(32-47)38-57-26-12-13-27-57)45-15-14-39(33-52-16-2-3-17-52)48(58)40(28-45)34-53-18-4-5-19-53/h14-15,28-32,45,58-60H,2-13,16-27,33-38H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 819.19 g/mol, XLogP of 7.90, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163646440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).