2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone

C22H27NO3 — CID 166218782

IUPAC2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CC1(O)CCC(O)CC1)N1CCCC1c1cccc2ccccc12
InChIInChI=1S/C22H27NO3/c24-17-10-12-22(26,13-11-17)15-21(25)23-14-4-9-20(23)19-8-3-6-16-5-1-2-7-18(16)19/h1-3,5-8,17,20,24,26H,4,9-15H2
InChIKeyRRCLXQSTNPYLBF-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.56
Rot. Bonds3

About 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone

2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone (PubChem CID 166218782) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone
PubChem CID166218782
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CC1(O)CCC(O)CC1)N1CCCC1c1cccc2ccccc12
InChIInChI=1S/C22H27NO3/c24-17-10-12-22(26,13-11-17)15-21(25)23-14-4-9-20(23)19-8-3-6-16-5-1-2-7-18(16)19/h1-3,5-8,17,20,24,26H,4,9-15H2
InChIKeyRRCLXQSTNPYLBF-UHFFFAOYSA-N
XLogP3.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119950579
[(2R)-2-naphthalen-1-ylpyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 95587901
(2S)-N'-(2-methylbenzoyl)-2-naphthalen-1-ylpyrrolidine-1-carbohydrazide
CID 97196920
1-methyl-4-(2-naphthalen-1-ylpyrrolidine-1-carbonyl)piperidin-2-one
CID 56819311
2-naphthalen-1-yl-N-pyridin-2-ylpyrrolidine-1-carboxamide
CID 47849269
4-[(2-naphthalen-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021478
2-naphthalen-1-yl-1-[(2-naphthalen-1-ylpyrrolidin-1-yl)methyl]pyrrolidine
CID 143922780
2-(1-hydroxycyclohexyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 111432185
morpholin-2-yl-(2-naphthalen-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119749313
2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 111538762
4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one
CID 60575718
2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 60575893

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone (CID 166218782) is 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone is O=C(CC1(O)CCC(O)CC1)N1CCCC1c1cccc2ccccc12.
What is the InChIKey of 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone?
The InChIKey is RRCLXQSTNPYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c24-17-10-12-22(26,13-11-17)15-21(25)23-14-4-9-20(23)19-8-3-6-16-5-1-2-7-18(16)19/h1-3,5-8,17,20,24,26H,4,9-15H2.
What are the key properties of 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone?
2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone has a molecular weight of 353.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dihydroxycyclohexyl)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 166218782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).