1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C20H26N4O2 — CID 56912996

IUPAC1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESN[C@@H]1c2ccccc2C2(CCN(C(=O)CCCc3cn[nH]c3)CC2)[C@H]1O
InChIInChI=1S/C20H26N4O2/c21-18-15-5-1-2-6-16(15)20(19(18)26)8-10-24(11-9-20)17(25)7-3-4-14-12-22-23-13-14/h1-2,5-6,12-13,18-19,26H,3-4,7-11,21H2,(H,22,23)/t18-,19+/m1/s1
InChIKeyIDYTYFYKONCGFR-MOPGFXCFSA-N
MW354.45 g/mol
LogP1.67
Rot. Bonds4

About 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 56912996) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID56912996
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESN[C@@H]1c2ccccc2C2(CCN(C(=O)CCCc3cn[nH]c3)CC2)[C@H]1O
InChIInChI=1S/C20H26N4O2/c21-18-15-5-1-2-6-16(15)20(19(18)26)8-10-24(11-9-20)17(25)7-3-4-14-12-22-23-13-14/h1-2,5-6,12-13,18-19,26H,3-4,7-11,21H2,(H,22,23)/t18-,19+/m1/s1
InChIKeyIDYTYFYKONCGFR-MOPGFXCFSA-N
XLogP1.67
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one
CID 133128124
1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 133132086
1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 56908939
(9R,10S)-9,10-dihydroxy-1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110075068
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56872537
[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 56895864
2-phenyl-1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 156587051
1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 164694201
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749
[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
CID 56890390
1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110075092
(2R)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid
CID 95555728

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 56912996) is 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one is N[C@@H]1c2ccccc2C2(CCN(C(=O)CCCc3cn[nH]c3)CC2)[C@H]1O.
What is the InChIKey of 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is IDYTYFYKONCGFR-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H26N4O2/c21-18-15-5-1-2-6-16(15)20(19(18)26)8-10-24(11-9-20)17(25)7-3-4-14-12-22-23-13-14/h1-2,5-6,12-13,18-19,26H,3-4,7-11,21H2,(H,22,23)/t18-,19+/m1/s1.
What are the key properties of 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 354.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 56912996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).