(1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol

C33H42N6O2 — CID 59750951

IUPAC(1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol
SMILESOCC(NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C33H42N6O2/c40-26-32(33(41)29-8-2-1-3-9-29)38-22-27-12-14-28(15-13-27)25-39(20-18-34-23-30-10-4-6-16-36-30)21-19-35-24-31-11-5-7-17-37-31/h1-17,32-35,38,40-41H,18-26H2/t32?,33-/m0/s1
InChIKeyRDOJYLJYGHTOJW-OBOZPERJSA-N
MW554.74 g/mol
LogP3.04
Rot. Bonds18

About (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol

(1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol (PubChem CID 59750951) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol.

Molecular Properties

Compound Name(1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol
PubChem CID59750951
Molecular FormulaC33H42N6O2
Molecular Weight554.74 g/mol
Exact Mass554.34
IUPAC Name(1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol
SMILESOCC(NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C33H42N6O2/c40-26-32(33(41)29-8-2-1-3-9-29)38-22-27-12-14-28(15-13-27)25-39(20-18-34-23-30-10-4-6-16-36-30)21-19-35-24-31-11-5-7-17-37-31/h1-17,32-35,38,40-41H,18-26H2/t32?,33-/m0/s1
InChIKeyRDOJYLJYGHTOJW-OBOZPERJSA-N
XLogP3.04
TPSA105.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol with MolForge

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Related Compounds

2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol
CID 69176425
2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one
CID 69033907
N'-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 101492526
N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 59750989
N,N'-bis(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 102283031
N'-[(4-chlorophenyl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 102163295
N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59750954
(2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11238836
N-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 72551634
2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol
CID 102344636
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol
CID 160710690

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol?
The IUPAC name of (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol (CID 59750951) is (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol.
What is the SMILES notation for (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol?
The canonical SMILES for (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol is OCC(NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol?
The InChIKey is RDOJYLJYGHTOJW-OBOZPERJSA-N. The full InChI is InChI=1S/C33H42N6O2/c40-26-32(33(41)29-8-2-1-3-9-29)38-22-27-12-14-28(15-13-27)25-39(20-18-34-23-30-10-4-6-16-36-30)21-19-35-24-31-11-5-7-17-37-31/h1-17,32-35,38,40-41H,18-26H2/t32?,33-/m0/s1.
What are the key properties of (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol?
(1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol has a molecular weight of 554.74 g/mol, XLogP of 3.04, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol is sourced from PubChem (CID 59750951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).