[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone

C16H28N6O2 — CID 133127319

IUPAC[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCN1CCCN(C[C@@H]2C[C@@H](CO)CN(C(=O)c3cn[nH]n3)C2)CC1
InChIInChI=1S/C16H28N6O2/c1-20-3-2-4-21(6-5-20)9-13-7-14(12-23)11-22(10-13)16(24)15-8-17-19-18-15/h8,13-14,23H,2-7,9-12H2,1H3,(H,17,18,19)/t13-,14+/m0/s1
InChIKeyYHSFNTKPHGPFGH-UONOGXRCSA-N
MW336.44 g/mol
LogP-0.49
Rot. Bonds4

About [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone

[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 133127319) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID133127319
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCN1CCCN(C[C@@H]2C[C@@H](CO)CN(C(=O)c3cn[nH]n3)C2)CC1
InChIInChI=1S/C16H28N6O2/c1-20-3-2-4-21(6-5-20)9-13-7-14(12-23)11-22(10-13)16(24)15-8-17-19-18-15/h8,13-14,23H,2-7,9-12H2,1H3,(H,17,18,19)/t13-,14+/m0/s1
InChIKeyYHSFNTKPHGPFGH-UONOGXRCSA-N
XLogP-0.49
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 171359231
[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 72925229
2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
CID 156607216
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 112732680
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 72900253
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone
CID 72887840
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 112733403
[4-(2-hydroxyethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 110475446
[(3R)-3-aminopyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 115301640
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 72915886

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone (CID 133127319) is [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone is CN1CCCN(C[C@@H]2C[C@@H](CO)CN(C(=O)c3cn[nH]n3)C2)CC1.
What is the InChIKey of [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is YHSFNTKPHGPFGH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-20-3-2-4-21(6-5-20)9-13-7-14(12-23)11-22(10-13)16(24)15-8-17-19-18-15/h8,13-14,23H,2-7,9-12H2,1H3,(H,17,18,19)/t13-,14+/m0/s1.
What are the key properties of [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 336.44 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 133127319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).