2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol

C48H54N4O2 — CID 135084931

IUPAC2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)(C)c1cccc(CN(Cc2ccccn2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N(Cc2ccccn2)Cc2cccc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C48H54N4O2/c1-47(2,3)41-27-17-23-37(45(41)53)31-51(33-39-25-13-15-29-49-39)43(35-19-9-7-10-20-35)44(36-21-11-8-12-22-36)52(34-40-26-14-16-30-50-40)32-38-24-18-28-42(46(38)54)48(4,5)6/h7-30,43-44,53-54H,31-34H2,1-6H3/t43-,44-/m1/s1
InChIKeyXQSGJZMHUYNONY-NDOUMJCMSA-N
MW718.99 g/mol
LogP10.67
Rot. Bonds13

About 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol

2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 135084931) has the molecular formula C48H54N4O2 and a molecular weight of 718.99 g/mol. Its IUPAC name is 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID135084931
Molecular FormulaC48H54N4O2
Molecular Weight718.99 g/mol
Exact Mass718.42
IUPAC Name2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)(C)c1cccc(CN(Cc2ccccn2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N(Cc2ccccn2)Cc2cccc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C48H54N4O2/c1-47(2,3)41-27-17-23-37(45(41)53)31-51(33-39-25-13-15-29-49-39)43(35-19-9-7-10-20-35)44(36-21-11-8-12-22-36)52(34-40-26-14-16-30-50-40)32-38-24-18-28-42(46(38)54)48(4,5)6/h7-30,43-44,53-54H,31-34H2,1-6H3/t43-,44-/m1/s1
InChIKeyXQSGJZMHUYNONY-NDOUMJCMSA-N
XLogP10.67
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.99
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol with MolForge

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Related Compounds

2,6-Bis(tert-butyl)-4-(morpholin-4-yl-2-pyridylmethyl)phenol
CID 4016538
3-[(7R,8R,9aR)-7,8-dimethyl-2-(quinolin-4-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094382
3-[(7R,8R,9aR)-7,8-dimethyl-2-(pyridin-2-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094383
3-(4-Phenyl-6-pyridin-4-yl-2-pyridinyl)phenol
CID 46861757
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
2,6-Ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol
CID 2998271
4-Phenyl-1-(phenyl(pyridin-2-yl)methyl)piperidin-4-ol
CID 44426822
2-[[(1-Benzylpiperidin-4-yl)amino]methyl]-4-pyridin-2-ylphenol
CID 135971342
4-(3,6-Dimethyl-2-pyrazinyl)-2-[({[1-(1-piperidinyl)cyclohexyl]methyl}amino)methyl]phenol
CID 135971346
4-[6-(4-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091044
2,6-Ditert-butyl-4-[(3-methyl-2-pyridinyl)-morpholin-4-ylmethyl]phenol
CID 155562949
(2S)-N-Hydroxybenzylanabasine
CID 29955678

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 135084931) is 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol is CC(C)(C)c1cccc(CN(Cc2ccccn2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N(Cc2ccccn2)Cc2cccc(C(C)(C)C)c2O)c1O.
What is the InChIKey of 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is XQSGJZMHUYNONY-NDOUMJCMSA-N. The full InChI is InChI=1S/C48H54N4O2/c1-47(2,3)41-27-17-23-37(45(41)53)31-51(33-39-25-13-15-29-49-39)43(35-19-9-7-10-20-35)44(36-21-11-8-12-22-36)52(34-40-26-14-16-30-50-40)32-38-24-18-28-42(46(38)54)48(4,5)6/h7-30,43-44,53-54H,31-34H2,1-6H3/t43-,44-/m1/s1.
What are the key properties of 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 718.99 g/mol, XLogP of 10.67, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 135084931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).