3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C18H22N4O2 — CID 166244317

IUPAC3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCCN(C(=O)c3ccc4c(c3)CCOC4)C2)n[nH]1
InChIInChI=1S/C18H22N4O2/c1-12-19-17(21-20-12)15-3-2-7-22(10-15)18(23)14-4-5-16-11-24-8-6-13(16)9-14/h4-5,9,15H,2-3,6-8,10-11H2,1H3,(H,19,20,21)
InChIKeyXJXRBSIBLLKMMY-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.21
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 166244317) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID166244317
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCCN(C(=O)c3ccc4c(c3)CCOC4)C2)n[nH]1
InChIInChI=1S/C18H22N4O2/c1-12-19-17(21-20-12)15-3-2-7-22(10-15)18(23)14-4-5-16-11-24-8-6-13(16)9-14/h4-5,9,15H,2-3,6-8,10-11H2,1H3,(H,19,20,21)
InChIKeyXJXRBSIBLLKMMY-UHFFFAOYSA-N
XLogP2.21
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxy-4-methylphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128740804
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 127476732
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one
CID 125446950
[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 99927369
6-[3-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]-1H-pyrazin-2-one
CID 125437684
[(3R)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 124940492
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
CID 74236414
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124605887
[2-(dimethylamino)phenyl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86284052
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842099
(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99932216

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 166244317) is 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc(C2CCCN(C(=O)c3ccc4c(c3)CCOC4)C2)n[nH]1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is XJXRBSIBLLKMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-19-17(21-20-12)15-3-2-7-22(10-15)18(23)14-4-5-16-11-24-8-6-13(16)9-14/h4-5,9,15H,2-3,6-8,10-11H2,1H3,(H,19,20,21).
What are the key properties of 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 326.40 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 166244317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).