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

C29H32N2O4 — CID 118648508

IUPAC(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccnc2)C3)cc1
InChIInChI=1S/C29H32N2O4/c1-17-9-11-20(12-10-17)24-18(2)22-15-31(27(32)21-8-7-13-30-14-21)16-23(22)19(3)25(24)26(28(33)34)35-29(4,5)6/h7-14,26H,15-16H2,1-6H3,(H,33,34)/t26-/m0/s1
InChIKeyKMQNBHVLFBVYJG-SANMLTNESA-N
MW472.59 g/mol
LogP5.77
Rot. Bonds5

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

(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648508) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648508
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccnc2)C3)cc1
InChIInChI=1S/C29H32N2O4/c1-17-9-11-20(12-10-17)24-18(2)22-15-31(27(32)21-8-7-13-30-14-21)16-23(22)19(3)25(24)26(28(33)34)35-29(4,5)6/h7-14,26H,15-16H2,1-6H3,(H,33,34)/t26-/m0/s1
InChIKeyKMQNBHVLFBVYJG-SANMLTNESA-N
XLogP5.77
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648508) is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccnc2)C3)cc1.
What is the InChIKey of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KMQNBHVLFBVYJG-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O4/c1-17-9-11-20(12-10-17)24-18(2)22-15-31(27(32)21-8-7-13-30-14-21)16-23(22)19(3)25(24)26(28(33)34)35-29(4,5)6/h7-14,26H,15-16H2,1-6H3,(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 472.59 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).