(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid

C24H30N2O6 — CID 95118360

IUPAC(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C24H30N2O6/c1-14(2)21(23(27)28)25-24(29)26-11-10-16-12-19(31-4)20(32-5)13-18(16)22(26)15-6-8-17(30-3)9-7-15/h6-9,12-14,21-22H,10-11H2,1-5H3,(H,25,29)(H,27,28)/t21-,22+/m1/s1
InChIKeyJLVUNZNHEDANQB-YADHBBJMSA-N
MW442.51 g/mol
LogP3.48
Rot. Bonds7

About (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 95118360) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID95118360
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C24H30N2O6/c1-14(2)21(23(27)28)25-24(29)26-11-10-16-12-19(31-4)20(32-5)13-18(16)22(26)15-6-8-17(30-3)9-7-15/h6-9,12-14,21-22H,10-11H2,1-5H3,(H,25,29)(H,27,28)/t21-,22+/m1/s1
InChIKeyJLVUNZNHEDANQB-YADHBBJMSA-N
XLogP3.48
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid
CID 8016653
N-[1-(cyclopropylamino)-3-methyl-1-oxopentan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73257011
(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
(1R)-N-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772045
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate
CID 73256813
(1R)-N-(benzenesulfonyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40836140
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92762353

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid (CID 95118360) is (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid is COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is JLVUNZNHEDANQB-YADHBBJMSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-14(2)21(23(27)28)25-24(29)26-11-10-16-12-19(31-4)20(32-5)13-18(16)22(26)15-6-8-17(30-3)9-7-15/h6-9,12-14,21-22H,10-11H2,1-5H3,(H,25,29)(H,27,28)/t21-,22+/m1/s1.
What are the key properties of (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 442.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 95118360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).