[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C18H22N4O2 — CID 100840689

IUPAC[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCOc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C18H22N4O2/c1-24-17-7-3-2-6-14(17)15-9-16(15)18(23)21-8-4-5-13(10-21)22-12-19-11-20-22/h2-3,6-7,11-13,15-16H,4-5,8-10H2,1H3/t13-,15+,16+/m1/s1
InChIKeyLHUSMGRMVMBQSE-KBMXLJTQSA-N
MW326.40 g/mol
LogP2.25
Rot. Bonds4

About [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 100840689) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID100840689
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCOc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C18H22N4O2/c1-24-17-7-3-2-6-14(17)15-9-16(15)18(23)21-8-4-5-13(10-21)22-12-19-11-20-22/h2-3,6-7,11-13,15-16H,4-5,8-10H2,1H3/t13-,15+,16+/m1/s1
InChIKeyLHUSMGRMVMBQSE-KBMXLJTQSA-N
XLogP2.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660
[(1R,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 98758129
(4-cyclopentylpiperazin-1-yl)-[(1S,2S)-2-(2-methoxyphenyl)cyclopropyl]methanone
CID 95284754
[(1R,2R)-2-(2-methoxyphenyl)cyclopropyl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 154755631
[(1S)-2,3-dihydro-1H-inden-1-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736781
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95771513
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736761
[(1R,2R)-2-cyclohexylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95776605
(4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95761295
(2-cyclopentyloxyphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95764975
cis-(1R,2S)-2-(2-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide
CID 95383107
2-(2-propan-2-yloxyphenyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736686

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 100840689) is [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is COc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](n2cncn2)C1.
What is the InChIKey of [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is LHUSMGRMVMBQSE-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-17-7-3-2-6-14(17)15-9-16(15)18(23)21-8-4-5-13(10-21)22-12-19-11-20-22/h2-3,6-7,11-13,15-16H,4-5,8-10H2,1H3/t13-,15+,16+/m1/s1.
What are the key properties of [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 326.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 100840689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).