1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone

C19H25N5O — CID 95609809

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC[C@H]1Cn1cncn1)N1CCCc2ccccc21
InChIInChI=1S/C19H25N5O/c25-19(24-11-5-7-16-6-1-2-9-18(16)24)13-22-10-4-3-8-17(22)12-23-15-20-14-21-23/h1-2,6,9,14-15,17H,3-5,7-8,10-13H2/t17-/m0/s1
InChIKeyVSSHPKOTFBSWDB-KRWDZBQOSA-N
MW339.44 g/mol
LogP2.11
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 95609809) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID95609809
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC[C@H]1Cn1cncn1)N1CCCc2ccccc21
InChIInChI=1S/C19H25N5O/c25-19(24-11-5-7-16-6-1-2-9-18(16)24)13-22-10-4-3-8-17(22)12-23-15-20-14-21-23/h1-2,6,9,14-15,17H,3-5,7-8,10-13H2/t17-/m0/s1
InChIKeyVSSHPKOTFBSWDB-KRWDZBQOSA-N
XLogP2.11
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95337427
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 78942384
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927
(2R)-1-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidine-2-carboxamide
CID 95750565
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95320874
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 163343391
N-methyl-N-[(2-methylphenyl)methyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 56780580
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methylpiperidin-2-yl)ethanone
CID 110857116
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2R)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 52536635
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
1-[3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 56780658
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 26518777

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 95609809) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone is O=C(CN1CCCC[C@H]1Cn1cncn1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is VSSHPKOTFBSWDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N5O/c25-19(24-11-5-7-16-6-1-2-9-18(16)24)13-22-10-4-3-8-17(22)12-23-15-20-14-21-23/h1-2,6,9,14-15,17H,3-5,7-8,10-13H2/t17-/m0/s1.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95609809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).