(3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide

C23H24N4O3S — CID 51719432

IUPAC(3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3nnc(C(C)C)s3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C23H24N4O3S/c1-13(2)21-25-26-23(31-21)24-20(28)18-16-7-5-6-8-17(16)22(29)27(3)19(18)14-9-11-15(30-4)12-10-14/h5-13,18-19H,1-4H3,(H,24,26,28)/t18-,19+/m1/s1
InChIKeyWWRDPHVEAKKQBW-MOPGFXCFSA-N
MW436.54 g/mol
LogP4.22
Rot. Bonds5

About (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51719432) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51719432
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name(3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3nnc(C(C)C)s3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C23H24N4O3S/c1-13(2)21-25-26-23(31-21)24-20(28)18-16-7-5-6-8-17(16)22(29)27(3)19(18)14-9-11-15(30-4)12-10-14/h5-13,18-19H,1-4H3,(H,24,26,28)/t18-,19+/m1/s1
InChIKeyWWRDPHVEAKKQBW-MOPGFXCFSA-N
XLogP4.22
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146150
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
(3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51720391
ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51972381
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4677298
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838
(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51974254
(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 97264257
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 56763667

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide (CID 51719432) is (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@H](C(=O)Nc3nnc(C(C)C)s3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WWRDPHVEAKKQBW-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-13(2)21-25-26-23(31-21)24-20(28)18-16-7-5-6-8-17(16)22(29)27(3)19(18)14-9-11-15(30-4)12-10-14/h5-13,18-19H,1-4H3,(H,24,26,28)/t18-,19+/m1/s1.
What are the key properties of (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51719432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).