(3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one

C29H33N3O3 — CID 143250073

IUPAC(3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(O)N1Cc1cccc(Oc2ccccn2)c1
InChIInChI=1S/C29H33N3O3/c1-19(2)14-25-28(33)31-27(23-16-21-9-3-4-10-22(21)17-23)29(34)32(25)18-20-8-7-11-24(15-20)35-26-12-5-6-13-30-26/h3-13,15,19,23,25,27,29,34H,14,16-18H2,1-2H3,(H,31,33)/t25-,27-,29?/m1/s1
InChIKeyLVLAALSEHPGXRK-JWIVOVDNSA-N
MW471.60 g/mol
LogP4.32
Rot. Bonds7

About (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one

(3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one (PubChem CID 143250073) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one
PubChem CID143250073
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(O)N1Cc1cccc(Oc2ccccn2)c1
InChIInChI=1S/C29H33N3O3/c1-19(2)14-25-28(33)31-27(23-16-21-9-3-4-10-22(21)17-23)29(34)32(25)18-20-8-7-11-24(15-20)35-26-12-5-6-13-30-26/h3-13,15,19,23,25,27,29,34H,14,16-18H2,1-2H3,(H,31,33)/t25-,27-,29?/m1/s1
InChIKeyLVLAALSEHPGXRK-JWIVOVDNSA-N
XLogP4.32
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one
CID 143250087
2-oxo-4-[2-(3-pyridin-2-yloxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 175146284
5-[3-[(3-pyridin-2-yloxyphenyl)methylamino]phenyl]pyrrolidin-2-one
CID 167948941
2-[3-(methoxymethyl)phenoxy]pyridine
CID 174239052
(E)-N-[(3-pyridin-2-yloxyphenyl)methyl]but-2-enamide
CID 90596212
N-(2,3-dihydro-1H-inden-2-yl)-3-pyridin-2-yloxybenzamide
CID 90596546
2-methoxy-N-[(3-pyridin-2-yloxyphenyl)methyl]acetamide
CID 90596122
[5-oxo-1-(3-pyridin-2-yloxyphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168683185
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 69244378
7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one
CID 157336217
N,N-dimethyl-4-(3-pyridin-2-yloxyanilino)piperidine-1-carboxamide
CID 86785141
2-(4-propan-2-ylphenoxy)-N-[(3-pyridin-2-yloxyphenyl)methyl]acetamide
CID 90596103

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one (CID 143250073) is (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(O)N1Cc1cccc(Oc2ccccn2)c1.
What is the InChIKey of (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one?
The InChIKey is LVLAALSEHPGXRK-JWIVOVDNSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-19(2)14-25-28(33)31-27(23-16-21-9-3-4-10-22(21)17-23)29(34)32(25)18-20-8-7-11-24(15-20)35-26-12-5-6-13-30-26/h3-13,15,19,23,25,27,29,34H,14,16-18H2,1-2H3,(H,31,33)/t25-,27-,29?/m1/s1.
What are the key properties of (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one?
(3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one has a molecular weight of 471.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-3-(2-methylpropyl)-4-[(3-pyridin-2-yloxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 143250073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).