N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide

C28H39N3O5S — CID 118547120

IUPACN-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide
SMILESCN1CCCC(c2c(CS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C28H39N3O5S/c1-30-13-6-10-23(16-30)28-24(20-37(2,34)35)9-5-11-26(28)36-19-27(33)29-15-25(32)18-31-14-12-21-7-3-4-8-22(21)17-31/h3-5,7-9,11,23,25,32H,6,10,12-20H2,1-2H3,(H,29,33)/t23?,25-/m1/s1
InChIKeyCRFXDYTUJPSBPL-XSWBTSGESA-N
MW529.70 g/mol
LogP1.95
Rot. Bonds10

About N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide (PubChem CID 118547120) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide
PubChem CID118547120
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC NameN-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide
SMILESCN1CCCC(c2c(CS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C28H39N3O5S/c1-30-13-6-10-23(16-30)28-24(20-37(2,34)35)9-5-11-26(28)36-19-27(33)29-15-25(32)18-31-14-12-21-7-3-4-8-22(21)17-31/h3-5,7-9,11,23,25,32H,6,10,12-20H2,1-2H3,(H,29,33)/t23?,25-/m1/s1
InChIKeyCRFXDYTUJPSBPL-XSWBTSGESA-N
XLogP1.95
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide
CID 118547142
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[(3S)-piperidin-3-yl]phenoxy]acetamide
CID 118547138
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide
CID 123353082
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
CID 138482577
N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide
CID 76902417
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide
CID 90328766
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 161237039
N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide
CID 76902418
3-(2,3-dihydro-1H-imidazol-4-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide
CID 142428276
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one
CID 159534880

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide?
The IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide (CID 118547120) is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide.
What is the SMILES notation for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide?
The canonical SMILES for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide is CN1CCCC(c2c(CS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.
What is the InChIKey of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide?
The InChIKey is CRFXDYTUJPSBPL-XSWBTSGESA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-30-13-6-10-23(16-30)28-24(20-37(2,34)35)9-5-11-26(28)36-19-27(33)29-15-25(32)18-31-14-12-21-7-3-4-8-22(21)17-31/h3-5,7-9,11,23,25,32H,6,10,12-20H2,1-2H3,(H,29,33)/t23?,25-/m1/s1.
What are the key properties of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide?
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide has a molecular weight of 529.70 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide is sourced from PubChem (CID 118547120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).