(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H25N3O4S — CID 51974254

IUPAC(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3nc(C)c(C)s3)c3ccccc3C(=O)N2C)cc1OC
InChIInChI=1S/C24H25N3O4S/c1-13-14(2)32-24(25-13)26-22(28)20-16-8-6-7-9-17(16)23(29)27(3)21(20)15-10-11-18(30-4)19(12-15)31-5/h6-12,20-21H,1-5H3,(H,25,26,28)/t20-,21+/m1/s1
InChIKeyRUJJITPMRWLFEM-RTWAWAEBSA-N
MW451.55 g/mol
LogP4.33
Rot. Bonds5

About (3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51974254) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51974254
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3nc(C)c(C)s3)c3ccccc3C(=O)N2C)cc1OC
InChIInChI=1S/C24H25N3O4S/c1-13-14(2)32-24(25-13)26-22(28)20-16-8-6-7-9-17(16)23(29)27(3)21(20)15-10-11-18(30-4)19(12-15)31-5/h6-12,20-21H,1-5H3,(H,25,26,28)/t20-,21+/m1/s1
InChIKeyRUJJITPMRWLFEM-RTWAWAEBSA-N
XLogP4.33
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51971843
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51971210
methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97265764
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146150
(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
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93382505
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4677298
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373724
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-(2-methoxy-5-methylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4159110
(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51717857
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (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) is (3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@H](C(=O)Nc3nc(C)c(C)s3)c3ccccc3C(=O)N2C)cc1OC.
What is the InChIKey of (3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is RUJJITPMRWLFEM-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-13-14(2)32-24(25-13)26-22(28)20-16-8-6-7-9-17(16)23(29)27(3)21(20)15-10-11-18(30-4)19(12-15)31-5/h6-12,20-21H,1-5H3,(H,25,26,28)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51974254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).