6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde

C30H42N6O5 — CID 176852090

IUPAC6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde
SMILESCc1ccc(Cn2cc(COCCOCCOCCOCCN3CCN(Cc4cccc(C=O)n4)CC3)nn2)cc1
InChIInChI=1S/C30H42N6O5/c1-26-5-7-27(8-6-26)21-36-23-30(32-33-36)25-41-20-19-40-18-17-39-16-15-38-14-13-34-9-11-35(12-10-34)22-28-3-2-4-29(24-37)31-28/h2-8,23-24H,9-22,25H2,1H3
InChIKeyXQCCGUPCMUKRDJ-UHFFFAOYSA-N
MW566.70 g/mol
LogP2.23
Rot. Bonds19

About 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde

6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde (PubChem CID 176852090) has the molecular formula C30H42N6O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde
PubChem CID176852090
Molecular FormulaC30H42N6O5
Molecular Weight566.70 g/mol
Exact Mass566.32
IUPAC Name6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde
SMILESCc1ccc(Cn2cc(COCCOCCOCCOCCN3CCN(Cc4cccc(C=O)n4)CC3)nn2)cc1
InChIInChI=1S/C30H42N6O5/c1-26-5-7-27(8-6-26)21-36-23-30(32-33-36)25-41-20-19-40-18-17-39-16-15-38-14-13-34-9-11-35(12-10-34)22-28-3-2-4-29(24-37)31-28/h2-8,23-24H,9-22,25H2,1H3
InChIKeyXQCCGUPCMUKRDJ-UHFFFAOYSA-N
XLogP2.23
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde
CID 176852088
1-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 176852075
1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine
CID 155804076
1-[2-(3-butoxypropoxy)ethyl]-4-[(4-methylphenyl)methyl]piperazine
CID 155739725
4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole
CID 118183322
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde
CID 130537479
1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 155804078
1-[2-[(4-chlorophenyl)methoxy]ethyl]-4-[3-(4-methylphenyl)propyl]piperazine
CID 19102661
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole
CID 58559424
4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 158632737
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 780027

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde?
The IUPAC name of 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde (CID 176852090) is 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde is Cc1ccc(Cn2cc(COCCOCCOCCOCCN3CCN(Cc4cccc(C=O)n4)CC3)nn2)cc1.
What is the InChIKey of 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde?
The InChIKey is XQCCGUPCMUKRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O5/c1-26-5-7-27(8-6-26)21-36-23-30(32-33-36)25-41-20-19-40-18-17-39-16-15-38-14-13-34-9-11-35(12-10-34)22-28-3-2-4-29(24-37)31-28/h2-8,23-24H,9-22,25H2,1H3.
What are the key properties of 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde?
6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde has a molecular weight of 566.70 g/mol, XLogP of 2.23, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 176852090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).