2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H43NO3 — CID 135379587

IUPAC2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCN(C2CCCCCC2)C3)cc1
InChIInChI=1S/C31H43NO3/c1-20-13-15-23(16-14-20)27-22(3)26-19-32(24-11-9-7-8-10-12-24)18-17-25(26)21(2)28(27)29(30(33)34)35-31(4,5)6/h13-16,24,29H,7-12,17-19H2,1-6H3,(H,33,34)
InChIKeyHSJMMXXDPMBACI-UHFFFAOYSA-N
MW477.69 g/mol
LogP7.30
Rot. Bonds5

About 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135379587) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135379587
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCN(C2CCCCCC2)C3)cc1
InChIInChI=1S/C31H43NO3/c1-20-13-15-23(16-14-20)27-22(3)26-19-32(24-11-9-7-8-10-12-24)18-17-25(26)21(2)28(27)29(30(33)34)35-31(4,5)6/h13-16,24,29H,7-12,17-19H2,1-6H3,(H,33,34)
InChIKeyHSJMMXXDPMBACI-UHFFFAOYSA-N
XLogP7.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129194728
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379287
2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379815
(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187825
2-[2-(2-cyclohexylacetyl)-5,8-dimethyl-6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379508
2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379503
(2S)-2-[2-(2-cyclohexylacetyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648399
(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187754
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648409
(2S)-2-[2-(cyclohexylmethylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648581
(2S)-2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118656448
(2S)-2-[3-cyclopentyl-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583915

Frequently Asked Questions

What is the IUPAC name of 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135379587) is 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCN(C2CCCCCC2)C3)cc1.
What is the InChIKey of 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HSJMMXXDPMBACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO3/c1-20-13-15-23(16-14-20)27-22(3)26-19-32(24-11-9-7-8-10-12-24)18-17-25(26)21(2)28(27)29(30(33)34)35-31(4,5)6/h13-16,24,29H,7-12,17-19H2,1-6H3,(H,33,34).
What are the key properties of 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 477.69 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135379587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).