2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C20H25NO5 — CID 125148184

IUPAC2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@@H](CC(=O)O)N(C(=O)[C@H]1CC=CCC1)CC2
InChIInChI=1S/C20H25NO5/c1-25-17-10-14-8-9-21(20(24)13-6-4-3-5-7-13)16(12-19(22)23)15(14)11-18(17)26-2/h3-4,10-11,13,16H,5-9,12H2,1-2H3,(H,22,23)/t13-,16+/m0/s1
InChIKeyGMYDEYVOPCBYEE-XJKSGUPXSA-N
MW359.42 g/mol
LogP2.96
Rot. Bonds5

About 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 125148184) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID125148184
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@@H](CC(=O)O)N(C(=O)[C@H]1CC=CCC1)CC2
InChIInChI=1S/C20H25NO5/c1-25-17-10-14-8-9-21(20(24)13-6-4-3-5-7-13)16(12-19(22)23)15(14)11-18(17)26-2/h3-4,10-11,13,16H,5-9,12H2,1-2H3,(H,22,23)/t13-,16+/m0/s1
InChIKeyGMYDEYVOPCBYEE-XJKSGUPXSA-N
XLogP2.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.96
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-[(1S)-2-(2-cyclohexyloxyacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125146717
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401
2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 136551493
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
2-[2-(2-cyclopentylideneacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 167836842
2-[(1R)-6,7-dimethoxy-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145490
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-[2-(5-fluoropyridine-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538436
2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435430
2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 129466493

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 125148184) is 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)[C@@H](CC(=O)O)N(C(=O)[C@H]1CC=CCC1)CC2.
What is the InChIKey of 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is GMYDEYVOPCBYEE-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H25NO5/c1-25-17-10-14-8-9-21(20(24)13-6-4-3-5-7-13)16(12-19(22)23)15(14)11-18(17)26-2/h3-4,10-11,13,16H,5-9,12H2,1-2H3,(H,22,23)/t13-,16+/m0/s1.
What are the key properties of 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 359.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 125148184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).