(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione

C28H28N2O5 — CID 124719266

IUPAC(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O5/c1-33-21-11-9-18(10-12-21)27-22-16-25(35-3)24(34-2)15-19(22)13-14-29(27)23-17-26(31)30(28(23)32)20-7-5-4-6-8-20/h4-12,15-16,23,27H,13-14,17H2,1-3H3/t23-,27+/m0/s1
InChIKeyGNXPZTNCMQGVPS-WNCULLNHSA-N
MW472.54 g/mol
LogP3.99
Rot. Bonds6

About (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione

(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 124719266) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID124719266
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O5/c1-33-21-11-9-18(10-12-21)27-22-16-25(35-3)24(34-2)15-19(22)13-14-29(27)23-17-26(31)30(28(23)32)20-7-5-4-6-8-20/h4-12,15-16,23,27H,13-14,17H2,1-3H3/t23-,27+/m0/s1
InChIKeyGNXPZTNCMQGVPS-WNCULLNHSA-N
XLogP3.99
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555788
(3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555771
(3S)-3-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378530
(3R)-3-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378154
(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 7660211
(1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one
CID 15306564
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
(8S,13aS)-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol
CID 118001163
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
(3S)-1-(4-methoxyphenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358060
(8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol
CID 118001155
(3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 11912729

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione (CID 124719266) is (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione is COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is GNXPZTNCMQGVPS-WNCULLNHSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-33-21-11-9-18(10-12-21)27-22-16-25(35-3)24(34-2)15-19(22)13-14-29(27)23-17-26(31)30(28(23)32)20-7-5-4-6-8-20/h4-12,15-16,23,27H,13-14,17H2,1-3H3/t23-,27+/m0/s1.
What are the key properties of (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?
(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 472.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 124719266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).