2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C33H30FN5O4S — CID 142310665

IUPAC2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCc3ncccn3)c(Oc3ccc(-c4ccc(CO)cc4)c(F)c3)cc21
InChIInChI=1S/C33H30FN5O4S/c1-33(18-31(41)39-32-37-13-14-44-32)26-17-29(28(15-23(26)9-12-38-33)42-20-30-35-10-2-11-36-30)43-24-7-8-25(27(34)16-24)22-5-3-21(19-40)4-6-22/h2-8,10-11,13-17,38,40H,9,12,18-20H2,1H3,(H,37,39,41)/t33-/m1/s1
InChIKeyQRANGKAKGZNQLT-MGBGTMOVSA-N
MW611.70 g/mol
LogP5.99
Rot. Bonds10

About 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 142310665) has the molecular formula C33H30FN5O4S and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID142310665
Molecular FormulaC33H30FN5O4S
Molecular Weight611.70 g/mol
Exact Mass611.20
IUPAC Name2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCc3ncccn3)c(Oc3ccc(-c4ccc(CO)cc4)c(F)c3)cc21
InChIInChI=1S/C33H30FN5O4S/c1-33(18-31(41)39-32-37-13-14-44-32)26-17-29(28(15-23(26)9-12-38-33)42-20-30-35-10-2-11-36-30)43-24-7-8-25(27(34)16-24)22-5-3-21(19-40)4-6-22/h2-8,10-11,13-17,38,40H,9,12,18-20H2,1H3,(H,37,39,41)/t33-/m1/s1
InChIKeyQRANGKAKGZNQLT-MGBGTMOVSA-N
XLogP5.99
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
CID 134372669
4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid
CID 134372617
2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
CID 134372448
4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
CID 139592543
4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
CID 159131731
sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide
CID 158828184
2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide
CID 175852390
2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
CID 155317669
methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 134372646
2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
CID 134372482
4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
CID 155326269
2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 178156306

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 142310665) is 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCc3ncccn3)c(Oc3ccc(-c4ccc(CO)cc4)c(F)c3)cc21.
What is the InChIKey of 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is QRANGKAKGZNQLT-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H30FN5O4S/c1-33(18-31(41)39-32-37-13-14-44-32)26-17-29(28(15-23(26)9-12-38-33)42-20-30-35-10-2-11-36-30)43-24-7-8-25(27(34)16-24)22-5-3-21(19-40)4-6-22/h2-8,10-11,13-17,38,40H,9,12,18-20H2,1H3,(H,37,39,41)/t33-/m1/s1.
What are the key properties of 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 611.70 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-7-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenoxy]-1-methyl-6-(pyrimidin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 142310665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).