[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone

C21H27N3O2 — CID 29254130

IUPAC[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccn3C)CC2)[C@H]1O
InChIInChI=1S/C21H27N3O2/c1-22(2)18-15-7-4-5-8-16(15)21(19(18)25)10-13-24(14-11-21)20(26)17-9-6-12-23(17)3/h4-9,12,18-19,25H,10-11,13-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyYEMHJHVJYUWCFC-MOPGFXCFSA-N
MW353.47 g/mol
LogP2.18
Rot. Bonds2

About [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone

[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 29254130) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID29254130
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccn3C)CC2)[C@H]1O
InChIInChI=1S/C21H27N3O2/c1-22(2)18-15-7-4-5-8-16(15)21(19(18)25)10-13-24(14-11-21)20(26)17-9-6-12-23(17)3/h4-9,12,18-19,25H,10-11,13-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyYEMHJHVJYUWCFC-MOPGFXCFSA-N
XLogP2.18
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(2-methylfuran-3-yl)methanone
CID 28635017
4-[(1S,2S)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]-6-methyl-1H-pyridin-2-one
CID 133118830
(4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 97452812
(E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 29102845
N,N-diethyl-2-[1'-(1-methylpyrrole-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131661496
[(1R,2R)-2-hydroxy-1-piperidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylimidazol-2-yl)methanone
CID 31224741
cyclopentyl-[(1R,2R)-2-hydroxy-1-[methyl(propyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone
CID 28735727
(3-methoxy-7-azaspiro[3.5]nonan-7-yl)-(1-methylpyrrol-2-yl)methanone
CID 110197957
[4-(5-chloro-1,3-thiazol-2-yl)-4-methylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 110114555
[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 110114434
(1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 133125032

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone (CID 29254130) is [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone is CN(C)[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccn3C)CC2)[C@H]1O.
What is the InChIKey of [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is YEMHJHVJYUWCFC-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-22(2)18-15-7-4-5-8-16(15)21(19(18)25)10-13-24(14-11-21)20(26)17-9-6-12-23(17)3/h4-9,12,18-19,25H,10-11,13-14H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone?
[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 353.47 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 29254130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).