2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone

C17H26N4O — CID 127643910

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCCC(Cn2ccnn2)C1
InChIInChI=1S/C17H26N4O/c22-17(10-16-9-13-3-4-15(16)8-13)20-6-1-2-14(11-20)12-21-7-5-18-19-21/h5,7,13-16H,1-4,6,8-12H2
InChIKeyQICOJPSVMXXNOS-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.34
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 127643910) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID127643910
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCCC(Cn2ccnn2)C1
InChIInChI=1S/C17H26N4O/c22-17(10-16-9-13-3-4-15(16)8-13)20-6-1-2-14(11-20)12-21-7-5-18-19-21/h5,7,13-16H,1-4,6,8-12H2
InChIKeyQICOJPSVMXXNOS-UHFFFAOYSA-N
XLogP2.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 102978450
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone
CID 63395977
3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120873415
N-[[(3R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 98750463
1-[3-(azetidin-1-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 126832728
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
1-[3-(aminomethyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 81479505
(3R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 98723373
N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 128868999
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone
CID 63398230
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509915
1-(3-aminopiperidin-1-yl)-3-(triazol-1-yl)propan-1-one;hydrochloride
CID 119377867

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 127643910) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone is O=C(CC1CC2CCC1C2)N1CCCC(Cn2ccnn2)C1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is QICOJPSVMXXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c22-17(10-16-9-13-3-4-15(16)8-13)20-6-1-2-14(11-20)12-21-7-5-18-19-21/h5,7,13-16H,1-4,6,8-12H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 302.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 127643910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).