(5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C23H31N3O3 — CID 163306913

IUPAC(5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESCC(C)(O)C1CCN(C(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C23H31N3O3/c1-22(2,29)15-9-12-25(13-10-15)20(27)18-14-16-6-5-11-26(16)23(18)17-7-3-4-8-19(17)24-21(23)28/h3-4,7-8,15-16,18,29H,5-6,9-14H2,1-2H3,(H,24,28)/t16-,18+,23+/m1/s1
InChIKeyQPXDRCDEMLVRNW-QSAZIKIQSA-N
MW397.52 g/mol
LogP2.33
Rot. Bonds2

About (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

(5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 163306913) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID163306913
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESCC(C)(O)C1CCN(C(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C23H31N3O3/c1-22(2,29)15-9-12-25(13-10-15)20(27)18-14-16-6-5-11-26(16)23(18)17-7-3-4-8-19(17)24-21(23)28/h3-4,7-8,15-16,18,29H,5-6,9-14H2,1-2H3,(H,24,28)/t16-,18+,23+/m1/s1
InChIKeyQPXDRCDEMLVRNW-QSAZIKIQSA-N
XLogP2.33
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
(5R,6R,8R)-6-(3-phenoxyazetidine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163309415
(5R,6R,8R)-6-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163307955
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
(5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163307041
(2R,3R,8R)-N-(2-hydroxyethyl)-N-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163306683
(2S,3R,8R)-N-(4-methylcyclohexyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695936
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948
1'-methyl-6-(4-methylpiperidine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-indole]-2'-one
CID 126459377
(2R,3R,8R)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163312369
(2S,3R,8R)-N-[2-(4-fluorophenyl)ethyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163318712
(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163305639

Frequently Asked Questions

What is the IUPAC name of (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 163306913) is (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is CC(C)(O)C1CCN(C(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)CC1.
What is the InChIKey of (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is QPXDRCDEMLVRNW-QSAZIKIQSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-22(2,29)15-9-12-25(13-10-15)20(27)18-14-16-6-5-11-26(16)23(18)17-7-3-4-8-19(17)24-21(23)28/h3-4,7-8,15-16,18,29H,5-6,9-14H2,1-2H3,(H,24,28)/t16-,18+,23+/m1/s1.
What are the key properties of (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
(5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 397.52 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 163306913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).