(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C24H23N3O4 — CID 51971210

IUPAC(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)Nc3ccccn3)c3ccccc3C(=O)N2C)cc1OC
InChIInChI=1S/C24H23N3O4/c1-27-22(15-11-12-18(30-2)19(14-15)31-3)21(16-8-4-5-9-17(16)24(27)29)23(28)26-20-10-6-7-13-25-20/h4-14,21-22H,1-3H3,(H,25,26,28)/t21-,22-/m0/s1
InChIKeyAAUOZDONTPPXCL-VXKWHMMOSA-N
MW417.47 g/mol
LogP3.65
Rot. Bonds5

About (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51971210) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51971210
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)Nc3ccccn3)c3ccccc3C(=O)N2C)cc1OC
InChIInChI=1S/C24H23N3O4/c1-27-22(15-11-12-18(30-2)19(14-15)31-3)21(16-8-4-5-9-17(16)24(27)29)23(28)26-20-10-6-7-13-25-20/h4-14,21-22H,1-3H3,(H,25,26,28)/t21-,22-/m0/s1
InChIKeyAAUOZDONTPPXCL-VXKWHMMOSA-N
XLogP3.65
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(3S,4R)-2-methyl-1-oxo-3-phenyl-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51718468
(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51973955
(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
methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97265764
(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
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-(2-methoxy-5-methylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4159110
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3574437
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15997566
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 51971210) is (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@@H](C(=O)Nc3ccccn3)c3ccccc3C(=O)N2C)cc1OC.
What is the InChIKey of (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is AAUOZDONTPPXCL-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-27-22(15-11-12-18(30-2)19(14-15)31-3)21(16-8-4-5-9-17(16)24(27)29)23(28)26-20-10-6-7-13-25-20/h4-14,21-22H,1-3H3,(H,25,26,28)/t21-,22-/m0/s1.
What are the key properties of (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51971210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).