1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one

C25H30N2O4 — CID 51590555

IUPAC1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2ccccc2O3)cc1
InChIInChI=1S/C25H30N2O4/c28-21-16-25(31-23-5-2-1-4-20(21)23)11-14-26(15-12-25)17-22(29)18-7-9-19(10-8-18)27-13-3-6-24(27)30/h1-2,4-5,7-10,21-22,28-29H,3,6,11-17H2/t21-,22-/m0/s1
InChIKeyUSBVQOHNEULINU-VXKWHMMOSA-N
MW422.53 g/mol
LogP3.20
Rot. Bonds4

About 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one

1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 51590555) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one
PubChem CID51590555
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2ccccc2O3)cc1
InChIInChI=1S/C25H30N2O4/c28-21-16-25(31-23-5-2-1-4-20(21)23)11-14-26(15-12-25)17-22(29)18-7-9-19(10-8-18)27-13-3-6-24(27)30/h1-2,4-5,7-10,21-22,28-29H,3,6,11-17H2/t21-,22-/m0/s1
InChIKeyUSBVQOHNEULINU-VXKWHMMOSA-N
XLogP3.20
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(2-hydroxy-2-phenylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677629
(4R)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503834
(4R)-1'-[(2S)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503836
1'-(2-hydroxy-2-phenylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966057
(4R)-6-fluoro-1'-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503486
1-[4-[(1S)-2-[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxyethyl]phenyl]pyrrolidin-2-one
CID 51501316
6-fluoro-1'-[2-hydroxy-2-(4-phenylphenyl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955217
1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966092
(4R)-1'-[(2R)-2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 51503826
1'-[2-hydroxy-2-(4-phenylphenyl)ethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955215
(4S)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503590
(4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501944

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one (CID 51590555) is 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2ccccc2O3)cc1.
What is the InChIKey of 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is USBVQOHNEULINU-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-21-16-25(31-23-5-2-1-4-20(21)23)11-14-26(15-12-25)17-22(29)18-7-9-19(10-8-18)27-13-3-6-24(27)30/h1-2,4-5,7-10,21-22,28-29H,3,6,11-17H2/t21-,22-/m0/s1.
What are the key properties of 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one?
1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 422.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 51590555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).