2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one

C27H26N2O4 — CID 155486491

IUPAC2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(c1ccccc1)N1Cc3ccccc3C1=O)CC2
InChIInChI=1S/C27H26N2O4/c1-32-23-14-19-12-13-28(16-21(19)15-24(23)33-2)27(31)25(18-8-4-3-5-9-18)29-17-20-10-6-7-11-22(20)26(29)30/h3-11,14-15,25H,12-13,16-17H2,1-2H3
InChIKeyBOSQBKSGHJIMNU-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.99
Rot. Bonds5

About 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one (PubChem CID 155486491) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one
PubChem CID155486491
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(c1ccccc1)N1Cc3ccccc3C1=O)CC2
InChIInChI=1S/C27H26N2O4/c1-32-23-14-19-12-13-28(16-21(19)15-24(23)33-2)27(31)25(18-8-4-3-5-9-18)29-17-20-10-6-7-11-22(20)26(29)30/h3-11,14-15,25H,12-13,16-17H2,1-2H3
InChIKeyBOSQBKSGHJIMNU-UHFFFAOYSA-N
XLogP3.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
1-[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]piperidine-4-carboxamide
CID 124647529
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
2-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 20862743
(2R)-N-(5-acetamido-2-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 97263101
methyl (2R)-2-amino-2-phenylacetate;methyl (2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetate
CID 161202330
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
CID 42093802
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
2-(5-chloro-2-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
CID 146381555
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one (CID 155486491) is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one is COc1cc2c(cc1OC)CN(C(=O)C(c1ccccc1)N1Cc3ccccc3C1=O)CC2.
What is the InChIKey of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one?
The InChIKey is BOSQBKSGHJIMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-23-14-19-12-13-28(16-21(19)15-24(23)33-2)27(31)25(18-8-4-3-5-9-18)29-17-20-10-6-7-11-22(20)26(29)30/h3-11,14-15,25H,12-13,16-17H2,1-2H3.
What are the key properties of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one?
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one has a molecular weight of 442.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one is sourced from PubChem (CID 155486491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).