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

C29H30Cl2N4O2 — CID 102312677

IUPAC4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESC[C@H](CN(Cc1ccccn1)Cc1cc(Cl)ccc1O)N(Cc1ccccn1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C29H30Cl2N4O2/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
InChIKeyZVUPAISTXDVFKB-OAQYLSRUSA-N
MW537.49 g/mol
LogP6.29
Rot. Bonds11

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

4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 102312677) has the molecular formula C29H30Cl2N4O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID102312677
Molecular FormulaC29H30Cl2N4O2
Molecular Weight537.49 g/mol
Exact Mass536.17
IUPAC Name4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESC[C@H](CN(Cc1ccccn1)Cc1cc(Cl)ccc1O)N(Cc1ccccn1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C29H30Cl2N4O2/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
InChIKeyZVUPAISTXDVFKB-OAQYLSRUSA-N
XLogP6.29
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 102312677) is 4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol is C[C@H](CN(Cc1ccccn1)Cc1cc(Cl)ccc1O)N(Cc1ccccn1)Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is ZVUPAISTXDVFKB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30Cl2N4O2/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-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 537.49 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[(2R)-2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 102312677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).