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

C23H27N3O2 — CID 50952696

IUPAC1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C23H27N3O2/c1-17-24-11-14-25(17)12-4-7-23(28)26-13-10-21(22(27)16-26)20-9-8-18-5-2-3-6-19(18)15-20/h2-3,5-6,8-9,11,14-15,21-22,27H,4,7,10,12-13,16H2,1H3/t21-,22+/m0/s1
InChIKeyMRVUZGNSFUILKF-FCHUYYIVSA-N
MW377.49 g/mol
LogP3.50
Rot. Bonds5

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

1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 50952696) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
PubChem CID50952696
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C23H27N3O2/c1-17-24-11-14-25(17)12-4-7-23(28)26-13-10-21(22(27)16-26)20-9-8-18-5-2-3-6-19(18)15-20/h2-3,5-6,8-9,11,14-15,21-22,27H,4,7,10,12-13,16H2,1H3/t21-,22+/m0/s1
InChIKeyMRVUZGNSFUILKF-FCHUYYIVSA-N
XLogP3.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

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]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 56722752
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 95341210
(2-ethyl-4-pyridinyl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56723097
(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70786394
3-hydroxy-4-naphthalen-2-ylpiperidine-1-carboxylic acid
CID 22127361
(2-amino-4-pyridinyl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56720609
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 133124285
1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 96573973
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
CID 133127141
(3R,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-naphthalen-2-ylpiperidin-3-ol
CID 133124608

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (CID 50952696) is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is Cc1nccn1CCCC(=O)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-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is MRVUZGNSFUILKF-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-17-24-11-14-25(17)12-4-7-23(28)26-13-10-21(22(27)16-26)20-9-8-18-5-2-3-6-19(18)15-20/h2-3,5-6,8-9,11,14-15,21-22,27H,4,7,10,12-13,16H2,1H3/t21-,22+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 377.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 50952696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).