(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H28N4O5S — CID 96565090

IUPAC(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H28N4O5S/c1-15(23(30)28-24-26-10-12-35-24)27-25(31)29-11-9-17-13-20(33-3)21(34-4)14-19(17)22(29)16-5-7-18(32-2)8-6-16/h5-8,10,12-15,22H,9,11H2,1-4H3,(H,27,31)(H,26,28,30)/t15-,22-/m1/s1
InChIKeyXYLIEIGGHYJXNS-IVZQSRNASA-N
MW496.59 g/mol
LogP3.85
Rot. Bonds7

About (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 96565090) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID96565090
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H28N4O5S/c1-15(23(30)28-24-26-10-12-35-24)27-25(31)29-11-9-17-13-20(33-3)21(34-4)14-19(17)22(29)16-5-7-18(32-2)8-6-16/h5-8,10,12-15,22H,9,11H2,1-4H3,(H,27,31)(H,26,28,30)/t15-,22-/m1/s1
InChIKeyXYLIEIGGHYJXNS-IVZQSRNASA-N
XLogP3.85
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 95118360
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
(1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96565038
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
(1R)-N-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772045
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
(1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41062393
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278
(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid
CID 8016653
(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92762353
1-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240393
1-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240392

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 96565090) is (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C)C(=O)Nc2nccs2)cc1.
What is the InChIKey of (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XYLIEIGGHYJXNS-IVZQSRNASA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-15(23(30)28-24-26-10-12-35-24)27-25(31)29-11-9-17-13-20(33-3)21(34-4)14-19(17)22(29)16-5-7-18(32-2)8-6-16/h5-8,10,12-15,22H,9,11H2,1-4H3,(H,27,31)(H,26,28,30)/t15-,22-/m1/s1.
What are the key properties of (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 96565090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).