1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone

C15H18N4O2 — CID 166245049

IUPAC1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC2COCC2C1
InChIInChI=1S/C15H18N4O2/c20-15(18-6-5-11-9-21-10-12(11)7-18)8-19-14-4-2-1-3-13(14)16-17-19/h1-4,11-12H,5-10H2
InChIKeyZJZCTMCIGDEXGJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.93
Rot. Bonds2

About 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone

1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone (PubChem CID 166245049) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
PubChem CID166245049
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC2COCC2C1
InChIInChI=1S/C15H18N4O2/c20-15(18-6-5-11-9-21-10-12(11)7-18)8-19-14-4-2-1-3-13(14)16-17-19/h1-4,11-12H,5-10H2
InChIKeyZJZCTMCIGDEXGJ-UHFFFAOYSA-N
XLogP0.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
CID 166349781
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
CID 92632422
2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587816
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 110164424
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
CID 94366754
2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 124992393

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone?
The IUPAC name of 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone (CID 166245049) is 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone?
The canonical SMILES for 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone is O=C(Cn1nnc2ccccc21)N1CCC2COCC2C1.
What is the InChIKey of 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone?
The InChIKey is ZJZCTMCIGDEXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c20-15(18-6-5-11-9-21-10-12(11)7-18)8-19-14-4-2-1-3-13(14)16-17-19/h1-4,11-12H,5-10H2.
What are the key properties of 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone?
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone has a molecular weight of 286.33 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone is sourced from PubChem (CID 166245049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).