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

C17H30N6O2 — CID 72887840

IUPAC1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone
SMILESCN1CCCN(C[C@H]2C[C@@H](CO)CN(C(=O)Cn3nccn3)C2)CC1
InChIInChI=1S/C17H30N6O2/c1-20-5-2-6-21(8-7-20)10-15-9-16(14-24)12-22(11-15)17(25)13-23-18-3-4-19-23/h3-4,15-16,24H,2,5-14H2,1H3/t15-,16-/m1/s1
InChIKeyJOFATUMMINCEMB-HZPDHXFCSA-N
MW350.47 g/mol
LogP-0.63
Rot. Bonds5

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

1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone (PubChem CID 72887840) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone
PubChem CID72887840
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone
SMILESCN1CCCN(C[C@H]2C[C@@H](CO)CN(C(=O)Cn3nccn3)C2)CC1
InChIInChI=1S/C17H30N6O2/c1-20-5-2-6-21(8-7-20)10-15-9-16(14-24)12-22(11-15)17(25)13-23-18-3-4-19-23/h3-4,15-16,24H,2,5-14H2,1H3/t15-,16-/m1/s1
InChIKeyJOFATUMMINCEMB-HZPDHXFCSA-N
XLogP-0.63
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 72900253
[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 133127319
[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
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 156603230
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 156603706
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 72868157
1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 138808459
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 72851379
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 70707825
[(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 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone (CID 72887840) is 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone is CN1CCCN(C[C@H]2C[C@@H](CO)CN(C(=O)Cn3nccn3)C2)CC1.
What is the InChIKey of 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone?
The InChIKey is JOFATUMMINCEMB-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-20-5-2-6-21(8-7-20)10-15-9-16(14-24)12-22(11-15)17(25)13-23-18-3-4-19-23/h3-4,15-16,24H,2,5-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone?
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone has a molecular weight of 350.47 g/mol, XLogP of -0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 72887840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).