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

C30H34F3N5O6S — CID 130449339

IUPACN-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-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)NC2(C)CCS(O)(O)C2)CC3)n1
InChIInChI=1S/C30H34F3N5O6S/c1-17-35-27(44-37-17)24-13-23(24)26(39)34-14-19-6-7-21(18-4-3-5-20(12-18)43-30(31,32)33)22-8-10-38(15-25(19)22)28(40)36-29(2)9-11-45(41,42)16-29/h3-7,12,23-24,41-42H,8-11,13-16H2,1-2H3,(H,34,39)(H,36,40)/t23-,24+,29?/m0/s1
InChIKeyRDLNRWVIQBZXTE-FEMHNBHWSA-N
MW649.69 g/mol
LogP5.34
Rot. Bonds7

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

N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130449339) has the molecular formula C30H34F3N5O6S and a molecular weight of 649.69 g/mol. Its IUPAC name is N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID130449339
Molecular FormulaC30H34F3N5O6S
Molecular Weight649.69 g/mol
Exact Mass649.22
IUPAC NameN-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-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)NC2(C)CCS(O)(O)C2)CC3)n1
InChIInChI=1S/C30H34F3N5O6S/c1-17-35-27(44-37-17)24-13-23(24)26(39)34-14-19-6-7-21(18-4-3-5-20(12-18)43-30(31,32)33)22-8-10-38(15-25(19)22)28(40)36-29(2)9-11-45(41,42)16-29/h3-7,12,23-24,41-42H,8-11,13-16H2,1-2H3,(H,34,39)(H,36,40)/t23-,24+,29?/m0/s1
InChIKeyRDLNRWVIQBZXTE-FEMHNBHWSA-N
XLogP5.34
TPSA150.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-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 N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 130449339) is N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-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)NC2(C)CCS(O)(O)C2)CC3)n1.
What is the InChIKey of N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RDLNRWVIQBZXTE-FEMHNBHWSA-N. The full InChI is InChI=1S/C30H34F3N5O6S/c1-17-35-27(44-37-17)24-13-23(24)26(39)34-14-19-6-7-21(18-4-3-5-20(12-18)43-30(31,32)33)22-8-10-38(15-25(19)22)28(40)36-29(2)9-11-45(41,42)16-29/h3-7,12,23-24,41-42H,8-11,13-16H2,1-2H3,(H,34,39)(H,36,40)/t23-,24+,29?/m0/s1.
What are the key properties of N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 649.69 g/mol, XLogP of 5.34, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130449339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).