(3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C30H42FN3O3 — CID 118726848

IUPAC(3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCF)cc2CN1
InChIInChI=1S/C30H42FN3O3/c1-20(2)28(19-34-12-10-30(4,21(3)18-34)24-6-5-7-25(35)16-24)33-29(36)27-15-22-8-9-26(37-13-11-31)14-23(22)17-32-27/h5-9,14,16,20-21,27-28,32,35H,10-13,15,17-19H2,1-4H3,(H,33,36)/t21-,27+,28+,30+/m0/s1
InChIKeyGLYMNHHFYBKIMM-XNCYAKTISA-N
MW511.68 g/mol
LogP4.20
Rot. Bonds9

About (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 118726848) has the molecular formula C30H42FN3O3 and a molecular weight of 511.68 g/mol. Its IUPAC name is (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID118726848
Molecular FormulaC30H42FN3O3
Molecular Weight511.68 g/mol
Exact Mass511.32
IUPAC Name(3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCF)cc2CN1
InChIInChI=1S/C30H42FN3O3/c1-20(2)28(19-34-12-10-30(4,21(3)18-34)24-6-5-7-25(35)16-24)33-29(36)27-15-22-8-9-26(37-13-11-31)14-23(22)17-32-27/h5-9,14,16,20-21,27-28,32,35H,10-13,15,17-19H2,1-4H3,(H,33,36)/t21-,27+,28+,30+/m0/s1
InChIKeyGLYMNHHFYBKIMM-XNCYAKTISA-N
XLogP4.20
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.68
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 118726848) is (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCF)cc2CN1.
What is the InChIKey of (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GLYMNHHFYBKIMM-XNCYAKTISA-N. The full InChI is InChI=1S/C30H42FN3O3/c1-20(2)28(19-34-12-10-30(4,21(3)18-34)24-6-5-7-25(35)16-24)33-29(36)27-15-22-8-9-26(37-13-11-31)14-23(22)17-32-27/h5-9,14,16,20-21,27-28,32,35H,10-13,15,17-19H2,1-4H3,(H,33,36)/t21-,27+,28+,30+/m0/s1.
What are the key properties of (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 511.68 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 118726848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).