1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one

C20H30N4O2 — CID 133128124

IUPAC1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one
SMILESN[C@H]1c2ccccc2C2(CCN(C(=O)CCCC3CNNC3)CC2)[C@@H]1O
InChIInChI=1S/C20H30N4O2/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/h1-2,5-6,14,18-19,22-23,26H,3-4,7-13,21H2/t18-,19+/m0/s1
InChIKeyNNMMBWNEXSYWBK-RBUKOAKNSA-N
MW358.49 g/mol
LogP0.82
Rot. Bonds4

About 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one

1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one (PubChem CID 133128124) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one
PubChem CID133128124
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one
SMILESN[C@H]1c2ccccc2C2(CCN(C(=O)CCCC3CNNC3)CC2)[C@@H]1O
InChIInChI=1S/C20H30N4O2/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/h1-2,5-6,14,18-19,22-23,26H,3-4,7-13,21H2/t18-,19+/m0/s1
InChIKeyNNMMBWNEXSYWBK-RBUKOAKNSA-N
XLogP0.82
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 56895864
[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
CID 56890390
[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-quinolin-5-ylmethanone
CID 56914850
1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyrrol-1-ylpropan-1-one
CID 29154316
[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 56886540
2-[2-[[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methyl]phenoxy]acetic acid
CID 56895920
(1R,2R)-1-amino-1'-[(3-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56915599
(1R,2R)-1-amino-1'-[(3,5-dimethoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56896346
(1R,2R)-1-amino-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56884912

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one?
The IUPAC name of 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one (CID 133128124) is 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one?
The canonical SMILES for 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one is N[C@H]1c2ccccc2C2(CCN(C(=O)CCCC3CNNC3)CC2)[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one?
The InChIKey is NNMMBWNEXSYWBK-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H30N4O2/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/h1-2,5-6,14,18-19,22-23,26H,3-4,7-13,21H2/t18-,19+/m0/s1.
What are the key properties of 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one?
1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one has a molecular weight of 358.49 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-pyrazolidin-4-ylbutan-1-one is sourced from PubChem (CID 133128124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).