8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H28F3N5O5 — CID 130449296

IUPAC8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC2COC2)CC3)n1
InChIInChI=1S/C28H28F3N5O5/c1-15-33-26(41-35-15)23-10-22(23)25(37)32-11-17-5-6-20(16-3-2-4-19(9-16)40-28(29,30)31)21-7-8-36(12-24(17)21)27(38)34-18-13-39-14-18/h2-6,9,18,22-23H,7-8,10-14H2,1H3,(H,32,37)(H,34,38)/t22-,23-/m0/s1
InChIKeyXPWFHVVYHSSSRY-GOTSBHOMSA-N
MW571.56 g/mol
LogP3.83
Rot. Bonds7

About 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130449296) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID130449296
Molecular FormulaC28H28F3N5O5
Molecular Weight571.56 g/mol
Exact Mass571.20
IUPAC Name8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC2COC2)CC3)n1
InChIInChI=1S/C28H28F3N5O5/c1-15-33-26(41-35-15)23-10-22(23)25(37)32-11-17-5-6-20(16-3-2-4-19(9-16)40-28(29,30)31)21-7-8-36(12-24(17)21)27(38)34-18-13-39-14-18/h2-6,9,18,22-23H,7-8,10-14H2,1H3,(H,32,37)(H,34,38)/t22-,23-/m0/s1
InChIKeyXPWFHVVYHSSSRY-GOTSBHOMSA-N
XLogP3.83
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 130449296) is 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC2COC2)CC3)n1.
What is the InChIKey of 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XPWFHVVYHSSSRY-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H28F3N5O5/c1-15-33-26(41-35-15)23-10-22(23)25(37)32-11-17-5-6-20(16-3-2-4-19(9-16)40-28(29,30)31)21-7-8-36(12-24(17)21)27(38)34-18-13-39-14-18/h2-6,9,18,22-23H,7-8,10-14H2,1H3,(H,32,37)(H,34,38)/t22-,23-/m0/s1.
What are the key properties of 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130449296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).