1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone

C21H27N3O2 — CID 50960104

IUPAC1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone
SMILESO=C(CN1CCNCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H27N3O2/c25-20-14-24(21(26)15-23-11-8-22-9-12-23)10-7-19(20)18-6-5-16-3-1-2-4-17(16)13-18/h1-6,13,19-20,22,25H,7-12,14-15H2/t19-,20+/m0/s1
InChIKeyXVBYBIHGTYIVEB-VQTJNVASSA-N
MW353.47 g/mol
LogP1.42
Rot. Bonds3

About 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone

1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone (PubChem CID 50960104) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone
PubChem CID50960104
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone
SMILESO=C(CN1CCNCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H27N3O2/c25-20-14-24(21(26)15-23-11-8-22-9-12-23)10-7-19(20)18-6-5-16-3-1-2-4-17(16)13-18/h1-6,13,19-20,22,25H,7-12,14-15H2/t19-,20+/m0/s1
InChIKeyXVBYBIHGTYIVEB-VQTJNVASSA-N
XLogP1.42
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone with MolForge

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Related Compounds

3-{2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
CID 50958250
(6R)-6-(1-hydroxyethyl)-1-(2-naphthalen-1-ylethyl)piperazine-2,3-dione
CID 16745905
2-(3-hydroxypiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)acetamide
CID 45851331
(3S*,4S*)-4-(2-naphthyl)-1-(3-pyrrolidin-1-ylpropanoyl)piperidin-3-ol
CID 50965612
(3S*,4S*)-3-hydroxy-N,N-dimethyl-4-(2-naphthyl)piperidine-1-carboxamide
CID 56708528
(3S*,4S*)-4-(2-naphthyl)-1-propionylpiperidin-3-ol
CID 56715170
N-[2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-2-oxoethyl]cyclopentanecarboxamide
CID 56785816
N-[2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 56785821
2-[(2-hydroxy-2-naphthalen-2-ylethyl)carbamoylamino]-N-(2-methylpropyl)acetamide
CID 71877036
2-(1-ethylpiperidin-4-yl)-N-(2-hydroxy-2-naphthalen-2-ylethyl)acetamide
CID 72843487
(3S*,4S*)-4-(2-naphthyl)-1-(piperidin-4-ylmethyl)piperidin-3-ol
CID 56702090
(3S*,4S*)-4-(2-naphthyl)-1-(pyrrolidin-1-ylacetyl)piperidin-3-ol
CID 50972022

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone (CID 50960104) is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone is O=C(CN1CCNCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone?
The InChIKey is XVBYBIHGTYIVEB-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-20-14-24(21(26)15-23-11-8-22-9-12-23)10-7-19(20)18-6-5-16-3-1-2-4-17(16)13-18/h1-6,13,19-20,22,25H,7-12,14-15H2/t19-,20+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone?
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-piperazin-1-ylethanone has a molecular weight of 353.47 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 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]-2-piperazin-1-ylethanone is sourced from PubChem (CID 50960104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).