(1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine

C52H58N8 — CID 162651592

IUPAC(1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc(CN(Cc2ccccn2)[C@@H]2CCCC[C@H]2NCc2cccc3cc4cccc(CN[C@@H]5CCCC[C@H]5N(Cc5ccccn5)Cc5ccccn5)c4cc23)nc1
InChIInChI=1S/C52H58N8/c1-3-25-51(59(35-43-19-5-9-27-53-43)36-44-20-6-10-28-54-44)49(23-1)57-33-41-17-13-15-39-31-40-16-14-18-42(48(40)32-47(39)41)34-58-50-24-2-4-26-52(50)60(37-45-21-7-11-29-55-45)38-46-22-8-12-30-56-46/h5-22,27-32,49-52,57-58H,1-4,23-26,33-38H2/t49-,50-,51-,52-/m1/s1
InChIKeyVLPDZOZOLNBTNF-MELFUQDXSA-N
MW795.09 g/mol
LogP9.78
Rot. Bonds16

About (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine

(1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine (PubChem CID 162651592) has the molecular formula C52H58N8 and a molecular weight of 795.09 g/mol. Its IUPAC name is (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
PubChem CID162651592
Molecular FormulaC52H58N8
Molecular Weight795.09 g/mol
Exact Mass794.48
IUPAC Name(1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc(CN(Cc2ccccn2)[C@@H]2CCCC[C@H]2NCc2cccc3cc4cccc(CN[C@@H]5CCCC[C@H]5N(Cc5ccccn5)Cc5ccccn5)c4cc23)nc1
InChIInChI=1S/C52H58N8/c1-3-25-51(59(35-43-19-5-9-27-53-43)36-44-20-6-10-28-54-44)49(23-1)57-33-41-17-13-15-39-31-40-16-14-18-42(48(40)32-47(39)41)34-58-50-24-2-4-26-52(50)60(37-45-21-7-11-29-55-45)38-46-22-8-12-30-56-46/h5-22,27-32,49-52,57-58H,1-4,23-26,33-38H2/t49-,50-,51-,52-/m1/s1
InChIKeyVLPDZOZOLNBTNF-MELFUQDXSA-N
XLogP9.78
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.09
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine?
The IUPAC name of (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine (CID 162651592) is (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine?
The canonical SMILES for (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine is c1ccc(CN(Cc2ccccn2)[C@@H]2CCCC[C@H]2NCc2cccc3cc4cccc(CN[C@@H]5CCCC[C@H]5N(Cc5ccccn5)Cc5ccccn5)c4cc23)nc1.
What is the InChIKey of (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine?
The InChIKey is VLPDZOZOLNBTNF-MELFUQDXSA-N. The full InChI is InChI=1S/C52H58N8/c1-3-25-51(59(35-43-19-5-9-27-53-43)36-44-20-6-10-28-54-44)49(23-1)57-33-41-17-13-15-39-31-40-16-14-18-42(48(40)32-47(39)41)34-58-50-24-2-4-26-52(50)60(37-45-21-7-11-29-55-45)38-46-22-8-12-30-56-46/h5-22,27-32,49-52,57-58H,1-4,23-26,33-38H2/t49-,50-,51-,52-/m1/s1.
What are the key properties of (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine?
(1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine has a molecular weight of 795.09 g/mol, XLogP of 9.78, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 162651592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).