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

C21H24N4O2 — CID 50984893

IUPAC1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H24N4O2/c26-20-13-24(21(27)6-3-10-25-15-22-14-23-25)11-9-19(20)18-8-7-16-4-1-2-5-17(16)12-18/h1-2,4-5,7-8,12,14-15,19-20,26H,3,6,9-11,13H2/t19-,20+/m0/s1
InChIKeyVHLFBVJBOFDVNT-VQTJNVASSA-N
MW364.45 g/mol
LogP2.59
Rot. Bonds5

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

1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 50984893) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID50984893
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H24N4O2/c26-20-13-24(21(27)6-3-10-25-15-22-14-23-25)11-9-19(20)18-8-7-16-4-1-2-5-17(16)12-18/h1-2,4-5,7-8,12,14-15,19-20,26H,3,6,9-11,13H2/t19-,20+/m0/s1
InChIKeyVHLFBVJBOFDVNT-VQTJNVASSA-N
XLogP2.59
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.59
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]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 56722752
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 50952696
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]propan-1-one
CID 56715170
3-hydroxy-4-naphthalen-2-ylpiperidine-1-carboxylic acid
CID 22127361
6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 50953484
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
CID 133127141
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 133124285
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95180594
(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56714390

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 50984893) is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is VHLFBVJBOFDVNT-VQTJNVASSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-20-13-24(21(27)6-3-10-25-15-22-14-23-25)11-9-19(20)18-8-7-16-4-1-2-5-17(16)12-18/h1-2,4-5,7-8,12,14-15,19-20,26H,3,6,9-11,13H2/t19-,20+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 364.45 g/mol, XLogP of 2.59, 5 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]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 50984893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).