N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

C51H46N6O — CID 91224895

IUPACN-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(OCCCc3ccc4ccc5cccc6ccc3c4c56)c2)Cc2ccccn2)nc1
InChIInChI=1S/C51H46N6O/c1-5-24-52-44(14-1)34-56(35-45-15-2-6-25-53-45)32-38-29-39(33-57(36-46-16-3-7-26-54-46)37-47-17-4-8-27-55-47)31-48(30-38)58-28-10-13-40-18-19-43-21-20-41-11-9-12-42-22-23-49(40)51(43)50(41)42/h1-9,11-12,14-27,29-31H,10,13,28,32-37H2
InChIKeyZFISYZLGEOFKIK-UHFFFAOYSA-N
MW758.97 g/mol
LogP10.58
Rot. Bonds17

About N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 91224895) has the molecular formula C51H46N6O and a molecular weight of 758.97 g/mol. Its IUPAC name is N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
PubChem CID91224895
Molecular FormulaC51H46N6O
Molecular Weight758.97 g/mol
Exact Mass758.37
IUPAC NameN-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(OCCCc3ccc4ccc5cccc6ccc3c4c56)c2)Cc2ccccn2)nc1
InChIInChI=1S/C51H46N6O/c1-5-24-52-44(14-1)34-56(35-45-15-2-6-25-53-45)32-38-29-39(33-57(36-46-16-3-7-26-54-46)37-47-17-4-8-27-55-47)31-48(30-38)58-28-10-13-40-18-19-43-21-20-41-11-9-12-42-22-23-49(40)51(43)50(41)42/h1-9,11-12,14-27,29-31H,10,13,28,32-37H2
InChIKeyZFISYZLGEOFKIK-UHFFFAOYSA-N
XLogP10.58
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine with MolForge

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Related Compounds

8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline
CID 155294460
2-(2-Isoquinolin-7-yloxyethyl)quinoline
CID 24946059
8-[4-[2-(2-Isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline
CID 162644445
6-Phenyl-7-(pyridin-3-ylmethoxy)isoquinoline
CID 42618161
6-Phenyl-7-(pyridin-4-ylmethoxy)isoquinoline
CID 42618162
3-[6-(Benzyloxy)-2-naphthyl]pyridine
CID 11702331
(2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine
CID 46877765
2,4-dipyridin-2-yl-5H-chromeno[4,3-b]pyridine
CID 53377306
Hydroquinine 9-phenanthryl ether
CID 10994730
1-(4-Methoxyphenyl)-3-naphthalen-1-ylbenzo[f][1,7]naphthyridine
CID 137647266
N,N-bis[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine
CID 162657760
4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline
CID 127041890

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (CID 91224895) is N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is c1ccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(OCCCc3ccc4ccc5cccc6ccc3c4c56)c2)Cc2ccccn2)nc1.
What is the InChIKey of N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is ZFISYZLGEOFKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N6O/c1-5-24-52-44(14-1)34-56(35-45-15-2-6-25-53-45)32-38-29-39(33-57(36-46-16-3-7-26-54-46)37-47-17-4-8-27-55-47)31-48(30-38)58-28-10-13-40-18-19-43-21-20-41-11-9-12-42-22-23-49(40)51(43)50(41)42/h1-9,11-12,14-27,29-31H,10,13,28,32-37H2.
What are the key properties of N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 758.97 g/mol, XLogP of 10.58, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 91224895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).