4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol

C29H30Br2N4O2 — CID 102312678

IUPAC4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESC[C@H](CN(Cc1ccccn1)Cc1cc(Br)ccc1O)N(Cc1ccccn1)Cc1cc(Br)ccc1O
InChIInChI=1S/C29H30Br2N4O2/c1-21(35(20-27-7-3-5-13-33-27)18-23-15-25(31)9-11-29(23)37)16-34(19-26-6-2-4-12-32-26)17-22-14-24(30)8-10-28(22)36/h2-15,21,36-37H,16-20H2,1H3/t21-/m1/s1
InChIKeyLSXNIOUKIPLZDG-OAQYLSRUSA-N
MW626.39 g/mol
LogP6.51
Rot. Bonds11

About 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol

4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 102312678) has the molecular formula C29H30Br2N4O2 and a molecular weight of 626.39 g/mol. Its IUPAC name is 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID102312678
Molecular FormulaC29H30Br2N4O2
Molecular Weight626.39 g/mol
Exact Mass624.07
IUPAC Name4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESC[C@H](CN(Cc1ccccn1)Cc1cc(Br)ccc1O)N(Cc1ccccn1)Cc1cc(Br)ccc1O
InChIInChI=1S/C29H30Br2N4O2/c1-21(35(20-27-7-3-5-13-33-27)18-23-15-25(31)9-11-29(23)37)16-34(19-26-6-2-4-12-32-26)17-22-14-24(30)8-10-28(22)36/h2-15,21,36-37H,16-20H2,1H3/t21-/m1/s1
InChIKeyLSXNIOUKIPLZDG-OAQYLSRUSA-N
XLogP6.51
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.39
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol with MolForge

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Related Compounds

4-Bromo-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenol
CID 2845733
2,4-dibromo-6-[(Z)-(pyridin-3-ylimino)methyl]phenol
CID 3984426
4-Bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5008754
2-[(E)-2-(5-bromo-2-hydroxyphenyl)vinyl]-1-methylpyridinium
CID 24761569
4-Bromo-2-[(quinolin-3-ylamino)methyl]phenol
CID 929661
2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
2-[6-(3-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091036
4-Bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 54581977
4-Bromo-6-{[(2-{[2-(pyridin-2-YL)ethyl]sulfanyl}ethyl)amino]methylidene}cyclohexa-2,4-dien-1-one
CID 135888981
4-Bromo-6-({[2-(pyridin-2-yl)ethyl]amino}methylidene)cyclohexa-2,4-dien-1-one
CID 136234177
2-[6-(2-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091035
2-[6-(2-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091040

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 102312678) is 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol is C[C@H](CN(Cc1ccccn1)Cc1cc(Br)ccc1O)N(Cc1ccccn1)Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is LSXNIOUKIPLZDG-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30Br2N4O2/c1-21(35(20-27-7-3-5-13-33-27)18-23-15-25(31)9-11-29(23)37)16-34(19-26-6-2-4-12-32-26)17-22-14-24(30)8-10-28(22)36/h2-15,21,36-37H,16-20H2,1H3/t21-/m1/s1.
What are the key properties of 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 626.39 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[(2R)-2-[(5-bromo-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 102312678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).