2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C20H27NO5 — CID 120689969

IUPAC2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESC=C(C)CC(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1CC(=O)O
InChIInChI=1S/C20H27NO5/c1-12(2)8-13(3)20(24)21-7-6-14-9-17(25-4)18(26-5)10-15(14)16(21)11-19(22)23/h9-10,13,16H,1,6-8,11H2,2-5H3,(H,22,23)
InChIKeyYJTCASQRPBGQTB-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.21
Rot. Bonds7

About 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 120689969) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID120689969
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESC=C(C)CC(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1CC(=O)O
InChIInChI=1S/C20H27NO5/c1-12(2)8-13(3)20(24)21-7-6-14-9-17(25-4)18(26-5)10-15(14)16(21)11-19(22)23/h9-10,13,16H,1,6-8,11H2,2-5H3,(H,22,23)
InChIKeyYJTCASQRPBGQTB-UHFFFAOYSA-N
XLogP3.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401
2-[2-(2-cyclopentylideneacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 167836842
2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538464
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
2-[(1S)-2-(5-chlorofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145726
2-[2-[(3,5-dimethylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347030
2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 129466493
2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 136551493
2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125148184
2-[(1S)-6,7-dimethoxy-2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 51518895

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 120689969) is 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is C=C(C)CC(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1CC(=O)O.
What is the InChIKey of 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is YJTCASQRPBGQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-12(2)8-13(3)20(24)21-7-6-14-9-17(25-4)18(26-5)10-15(14)16(21)11-19(22)23/h9-10,13,16H,1,6-8,11H2,2-5H3,(H,22,23).
What are the key properties of 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 361.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylpent-4-enoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 120689969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).