1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone

C21H25NO3 — CID 95551915

IUPAC1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(CO)CO)C1
InChIInChI=1S/C21H25NO3/c23-12-17(13-24)22-10-2-4-16(11-22)21(25)19-9-8-15-7-6-14-3-1-5-18(19)20(14)15/h1,3,5,8-9,16-17,23-24H,2,4,6-7,10-13H2/t16-/m0/s1
InChIKeyXFTWXRWRYWFGNA-INIZCTEOSA-N
MW339.44 g/mol
LogP2.19
Rot. Bonds5

About 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone

1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone (PubChem CID 95551915) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone
PubChem CID95551915
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(CO)CO)C1
InChIInChI=1S/C21H25NO3/c23-12-17(13-24)22-10-2-4-16(11-22)21(25)19-9-8-15-7-6-14-3-1-5-18(19)20(14)15/h1,3,5,8-9,16-17,23-24H,2,4,6-7,10-13H2/t16-/m0/s1
InChIKeyXFTWXRWRYWFGNA-INIZCTEOSA-N
XLogP2.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl(1,2-dihydroacenaphthylen-5-yl)methanone
CID 82646222
(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-ethylpiperidine-1-carboxamide
CID 25302096
1,2-dihydroacenaphthylen-5-yl-[(3R)-1-(furan-3-ylmethyl)piperidin-3-yl]methanone
CID 25279419
N-cyclopropyl-2-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]acetamide
CID 95552342
4-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 25448612
1-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95721574
1,2-dihydroacenaphthylen-5-yl-[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]methanone
CID 25274443
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 42392822
ethyl 2-[[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]amino]acetate
CID 45212076
1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 42516122
6-[[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 95556226
[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 95562830

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone?
The IUPAC name of 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone (CID 95551915) is 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone.
What is the SMILES notation for 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone?
The canonical SMILES for 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone is O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(CO)CO)C1.
What is the InChIKey of 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone?
The InChIKey is XFTWXRWRYWFGNA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO3/c23-12-17(13-24)22-10-2-4-16(11-22)21(25)19-9-8-15-7-6-14-3-1-5-18(19)20(14)15/h1,3,5,8-9,16-17,23-24H,2,4,6-7,10-13H2/t16-/m0/s1.
What are the key properties of 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone?
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone has a molecular weight of 339.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 95551915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).