1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one

C22H33N3O2 — CID 29025224

IUPAC1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)CC1
InChIInChI=1S/C22H33N3O2/c1-16(2)15-19(26)24-11-13-25(14-12-24)20-17-5-3-4-6-18(17)22(21(20)27)7-9-23-10-8-22/h3-6,16,20-21,23,27H,7-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyJHGSBMLMJSHFOV-RTWAWAEBSA-N
MW371.53 g/mol
LogP1.91
Rot. Bonds3

About 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 29025224) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID29025224
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)CC1
InChIInChI=1S/C22H33N3O2/c1-16(2)15-19(26)24-11-13-25(14-12-24)20-17-5-3-4-6-18(17)22(21(20)27)7-9-23-10-8-22/h3-6,16,20-21,23,27H,7-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyJHGSBMLMJSHFOV-RTWAWAEBSA-N
XLogP1.91
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 5479516
Desnicotinyl indinavir
CID 5479517
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 44343439
1-[(1R,2R)-2-hydroxy-6-iodo-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidin-2-one
CID 44383633
1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 22899299
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-piperidine-2-carboxamide
CID 5479519
(3S)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 44343214
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide
CID 44343330
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide
CID 44343348
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-ethylpiperazine-2-carboxamide
CID 44343426
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1-phenylcyclopropyl)methyl]piperazine-2-carboxamide
CID 44366395
(3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 44381281

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 29025224) is 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)CC1.
What is the InChIKey of 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is JHGSBMLMJSHFOV-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16(2)15-19(26)24-11-13-25(14-12-24)20-17-5-3-4-6-18(17)22(21(20)27)7-9-23-10-8-22/h3-6,16,20-21,23,27H,7-15H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 371.53 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 29025224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).