2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide

C27H33N3O3 — CID 86304974

IUPAC2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@]1(C)C(=O)N(C2CCN([C@H]3c4ccccc4CC[C@@H]3O)CC2)c2ccccc21
InChIInChI=1S/C27H33N3O3/c1-27(17-24(32)28-2)21-9-5-6-10-22(21)30(26(27)33)19-13-15-29(16-14-19)25-20-8-4-3-7-18(20)11-12-23(25)31/h3-10,19,23,25,31H,11-17H2,1-2H3,(H,28,32)/t23-,25-,27-/m0/s1
InChIKeyLYKUJEQOXLFPBN-RMDSEJHCSA-N
MW447.58 g/mol
LogP2.94
Rot. Bonds4

About 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide

2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide (PubChem CID 86304974) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide
PubChem CID86304974
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@]1(C)C(=O)N(C2CCN([C@H]3c4ccccc4CC[C@@H]3O)CC2)c2ccccc21
InChIInChI=1S/C27H33N3O3/c1-27(17-24(32)28-2)21-9-5-6-10-22(21)30(26(27)33)19-13-15-29(16-14-19)25-20-8-4-3-7-18(20)11-12-23(25)31/h3-10,19,23,25,31H,11-17H2,1-2H3,(H,28,32)/t23-,25-,27-/m0/s1
InChIKeyLYKUJEQOXLFPBN-RMDSEJHCSA-N
XLogP2.94
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide
CID 86304973
(3S)-1-[1-[(2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-3-(2-oxobutyl)indol-2-one
CID 134231838
(3R)-1-[1-[(1R,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-3-(2-oxobutyl)indol-2-one
CID 134231827
N-methyl-2-[(3R)-3-methyl-1-[1-[(1S)-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]acetamide
CID 86304160
N-methyl-2-(3-methyl-2-oxo-1-piperidin-4-ylindol-3-yl)acetamide
CID 90259654
2-[1-[1-(2-hydroxy-2-methyl-1H-acenaphthylen-1-yl)piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide
CID 123473858
N-methyl-2-[(3R)-3-methyl-1-[1-[(1S)-1-methyl-2H-acenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]acetamide
CID 90270623
2-[1-[1-(2,2-dimethyl-1H-acenaphthylen-1-yl)piperidin-4-yl]-3-hydroxy-2-oxoindol-3-yl]-N-methylacetamide
CID 90270630
2-[3-hydroxy-1-[1-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
CID 75593274
1-(1-cyclohexylpiperidin-4-yl)-3-methyl-3-(2-oxobutyl)indol-2-one
CID 158694819
methyl 2-[3-methyl-1-[1-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-4-yl]-2-oxoindol-3-yl]acetate
CID 90259594
2-(3-hydroxy-2-oxo-1-piperidin-4-ylindol-3-yl)-N-methylacetamide
CID 90259251

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide (CID 86304974) is 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide is CNC(=O)C[C@]1(C)C(=O)N(C2CCN([C@H]3c4ccccc4CC[C@@H]3O)CC2)c2ccccc21.
What is the InChIKey of 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide?
The InChIKey is LYKUJEQOXLFPBN-RMDSEJHCSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-27(17-24(32)28-2)21-9-5-6-10-22(21)30(26(27)33)19-13-15-29(16-14-19)25-20-8-4-3-7-18(20)11-12-23(25)31/h3-10,19,23,25,31H,11-17H2,1-2H3,(H,28,32)/t23-,25-,27-/m0/s1.
What are the key properties of 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide?
2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide has a molecular weight of 447.58 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[1-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 86304974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).