1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C20H22N4O2 — CID 56722752

IUPAC1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C20H22N4O2/c25-19-12-23(20(26)8-10-24-14-21-13-22-24)9-7-18(19)17-6-5-15-3-1-2-4-16(15)11-17/h1-6,11,13-14,18-19,25H,7-10,12H2/t18-,19+/m0/s1
InChIKeyRWEJZSPJUGIKFO-RBUKOAKNSA-N
MW350.42 g/mol
LogP2.20
Rot. Bonds4

About 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 56722752) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID56722752
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C20H22N4O2/c25-19-12-23(20(26)8-10-24-14-21-13-22-24)9-7-18(19)17-6-5-15-3-1-2-4-16(15)11-17/h1-6,11,13-14,18-19,25H,7-10,12H2/t18-,19+/m0/s1
InChIKeyRWEJZSPJUGIKFO-RBUKOAKNSA-N
XLogP2.20
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 50984893
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]propan-1-one
CID 56715170
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 50952696
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
3-hydroxy-4-naphthalen-2-ylpiperidine-1-carboxylic acid
CID 22127361
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
CID 133127141
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 133124285
(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56714390
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110887265
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[(3R)-3-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 26394446
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119634941

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 56722752) is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is RWEJZSPJUGIKFO-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19-12-23(20(26)8-10-24-14-21-13-22-24)9-7-18(19)17-6-5-15-3-1-2-4-16(15)11-17/h1-6,11,13-14,18-19,25H,7-10,12H2/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 350.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 56722752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).