methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

C26H39N5O5 — CID 143914441

IUPACmethyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)OC)C2)nnn1-c1ccc(OC)cc1
InChIInChI=1S/C26H39N5O5/c1-18(2)17-30(21-14-19(15-27-16-21)26(33)36-5)25(32)24-23(8-6-7-13-34-3)31(29-28-24)20-9-11-22(35-4)12-10-20/h9-12,18-19,21,27H,6-8,13-17H2,1-5H3/t19-,21+/m1/s1
InChIKeyFCDNQAVTEKIPLP-CTNGQTDRSA-N
MW501.63 g/mol
LogP2.49
Rot. Bonds12

About methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (PubChem CID 143914441) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
PubChem CID143914441
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
IUPAC Namemethyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)OC)C2)nnn1-c1ccc(OC)cc1
InChIInChI=1S/C26H39N5O5/c1-18(2)17-30(21-14-19(15-27-16-21)26(33)36-5)25(32)24-23(8-6-7-13-34-3)31(29-28-24)20-9-11-22(35-4)12-10-20/h9-12,18-19,21,27H,6-8,13-17H2,1-5H3/t19-,21+/m1/s1
InChIKeyFCDNQAVTEKIPLP-CTNGQTDRSA-N
XLogP2.49
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (CID 143914441) is methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)OC)C2)nnn1-c1ccc(OC)cc1.
What is the InChIKey of methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
The InChIKey is FCDNQAVTEKIPLP-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-18(2)17-30(21-14-19(15-27-16-21)26(33)36-5)25(32)24-23(8-6-7-13-34-3)31(29-28-24)20-9-11-22(35-4)12-10-20/h9-12,18-19,21,27H,6-8,13-17H2,1-5H3/t19-,21+/m1/s1.
What are the key properties of methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 2.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is sourced from PubChem (CID 143914441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).