[3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate

C25H32N6O2 — CID 118168611

IUPAC[3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)Oc1cccc(C2CCN(Cc3cn(Cc4ccccn4)nn3)CC2)c1
InChIInChI=1S/C25H32N6O2/c1-18(2)24(26)25(32)33-23-8-5-6-20(14-23)19-9-12-30(13-10-19)15-22-17-31(29-28-22)16-21-7-3-4-11-27-21/h3-8,11,14,17-19,24H,9-10,12-13,15-16,26H2,1-2H3/t24-/m0/s1
InChIKeyHGBAZBUSNRDKQK-DEOSSOPVSA-N
MW448.57 g/mol
LogP2.99
Rot. Bonds8

About [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate

[3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 118168611) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate
PubChem CID118168611
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name[3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)Oc1cccc(C2CCN(Cc3cn(Cc4ccccn4)nn3)CC2)c1
InChIInChI=1S/C25H32N6O2/c1-18(2)24(26)25(32)33-23-8-5-6-20(14-23)19-9-12-30(13-10-19)15-22-17-31(29-28-22)16-21-7-3-4-11-27-21/h3-8,11,14,17-19,24H,9-10,12-13,15-16,26H2,1-2H3/t24-/m0/s1
InChIKeyHGBAZBUSNRDKQK-DEOSSOPVSA-N
XLogP2.99
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-[[4-[[4-(3-methoxyphenyl)piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 118168648
5-fluoro-2-[[4-[[4-(3-nitrosophenyl)piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 155107647
3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173597
1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine
CID 146631281
1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine
CID 118168622
2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine
CID 155092253
3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 155092217
2-[(4-pyridin-4-ylpiperidin-1-yl)methyl]pyridine
CID 16667834
3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173363
[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea;dihydrochloride
CID 174440638
1-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 112630112
3-ethoxy-N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 91834182

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate (CID 118168611) is [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)Oc1cccc(C2CCN(Cc3cn(Cc4ccccn4)nn3)CC2)c1.
What is the InChIKey of [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is HGBAZBUSNRDKQK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-18(2)24(26)25(32)33-23-8-5-6-20(14-23)19-9-12-30(13-10-19)15-22-17-31(29-28-22)16-21-7-3-4-11-27-21/h3-8,11,14,17-19,24H,9-10,12-13,15-16,26H2,1-2H3/t24-/m0/s1.
What are the key properties of [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate?
[3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 448.57 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118168611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).