2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium

C34H44N3O4Re-3 — CID 140598270

IUPAC2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium
SMILESOc1ccccc1CN(CCCCCCN1CCC(Cc2ccccc2)CC1)Cc1ccccn1.[CH-]=O.[CH-]=O.[CH-]=O.[Re]
InChIInChI=1S/C31H41N3O.3CHO.Re/c35-31-16-7-6-14-29(31)25-34(26-30-15-8-9-19-32-30)21-11-2-1-10-20-33-22-17-28(18-23-33)24-27-12-4-3-5-13-27;3*1-2;/h3-9,12-16,19,28,35H,1-2,10-11,17-18,20-26H2;3*1H;/q;3*-1;
InChIKeyMIYTUBBLVZRXHB-UHFFFAOYSA-N
MW744.95 g/mol
LogP5.48
Rot. Bonds13

About 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium

2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium (PubChem CID 140598270) has the molecular formula C34H44N3O4Re-3 and a molecular weight of 744.95 g/mol. Its IUPAC name is 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium.

Molecular Properties

Compound Name2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium
PubChem CID140598270
Molecular FormulaC34H44N3O4Re-3
Molecular Weight744.95 g/mol
Exact Mass745.29
IUPAC Name2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium
SMILESOc1ccccc1CN(CCCCCCN1CCC(Cc2ccccc2)CC1)Cc1ccccn1.[CH-]=O.[CH-]=O.[CH-]=O.[Re]
InChIInChI=1S/C31H41N3O.3CHO.Re/c35-31-16-7-6-14-29(31)25-34(26-30-15-8-9-19-32-30)21-11-2-1-10-20-33-22-17-28(18-23-33)24-27-12-4-3-5-13-27;3*1-2;/h3-9,12-16,19,28,35H,1-2,10-11,17-18,20-26H2;3*1H;/q;3*-1;
InChIKeyMIYTUBBLVZRXHB-UHFFFAOYSA-N
XLogP5.48
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.95
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102193195
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15845106
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide
CID 113120225
3-[pyridin-2-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329917
2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 15244964
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
[1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium
CID 162297651
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443
2-[[(1-ethylpyrrolidin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 16676879
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
1-[3-(dibenzylamino)propyl]piperidin-4-amine
CID 18403417

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium?
The IUPAC name of 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium (CID 140598270) is 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium.
What is the SMILES notation for 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium?
The canonical SMILES for 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium is Oc1ccccc1CN(CCCCCCN1CCC(Cc2ccccc2)CC1)Cc1ccccn1.[CH-]=O.[CH-]=O.[CH-]=O.[Re].
What is the InChIKey of 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium?
The InChIKey is MIYTUBBLVZRXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O.3CHO.Re/c35-31-16-7-6-14-29(31)25-34(26-30-15-8-9-19-32-30)21-11-2-1-10-20-33-22-17-28(18-23-33)24-27-12-4-3-5-13-27;3*1-2;/h3-9,12-16,19,28,35H,1-2,10-11,17-18,20-26H2;3*1H;/q;3*-1;.
What are the key properties of 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium?
2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium has a molecular weight of 744.95 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium is sourced from PubChem (CID 140598270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).