2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H39NO4 — CID 134324251

IUPAC2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)C2CC4(CCC4)C2)C3)cc1
InChIInChI=1S/C31H39NO4/c1-18-8-10-21(11-9-18)25-19(2)23-16-32(28(33)22-14-31(15-22)12-7-13-31)17-24(23)20(3)26(25)27(29(34)35)36-30(4,5)6/h8-11,22,27H,7,12-17H2,1-6H3,(H,34,35)
InChIKeyATCGHDSCZBJSMW-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.64
Rot. Bonds5

About 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134324251) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134324251
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)C2CC4(CCC4)C2)C3)cc1
InChIInChI=1S/C31H39NO4/c1-18-8-10-21(11-9-18)25-19(2)23-16-32(28(33)22-14-31(15-22)12-7-13-31)17-24(23)20(3)26(25)27(29(34)35)36-30(4,5)6/h8-11,22,27H,7,12-17H2,1-6H3,(H,34,35)
InChIKeyATCGHDSCZBJSMW-UHFFFAOYSA-N
XLogP6.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

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-(2-cyclohexylacetyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648399
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(5-methylpyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310688
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
(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648437
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(4-methylpiperazine-1-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324264
(2S)-2-[2-(2-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648386
(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
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(morpholine-4-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324246
(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648512
2-[2-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310625

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134324251) is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)C2CC4(CCC4)C2)C3)cc1.
What is the InChIKey of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ATCGHDSCZBJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4/c1-18-8-10-21(11-9-18)25-19(2)23-16-32(28(33)22-14-31(15-22)12-7-13-31)17-24(23)20(3)26(25)27(29(34)35)36-30(4,5)6/h8-11,22,27H,7,12-17H2,1-6H3,(H,34,35).
What are the key properties of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 489.66 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134324251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).