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

C29H34N2O3 — CID 118648364

IUPAC(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-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(Cc2cccnc2)C3)cc1
InChIInChI=1S/C29H34N2O3/c1-18-9-11-22(12-10-18)25-19(2)23-16-31(15-21-8-7-13-30-14-21)17-24(23)20(3)26(25)27(28(32)33)34-29(4,5)6/h7-14,27H,15-17H2,1-6H3,(H,32,33)/t27-/m0/s1
InChIKeyGOBRDZULZSGQED-MHZLTWQESA-N
MW458.60 g/mol
LogP6.13
Rot. Bonds6

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

(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648364) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648364
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-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(Cc2cccnc2)C3)cc1
InChIInChI=1S/C29H34N2O3/c1-18-9-11-22(12-10-18)25-19(2)23-16-31(15-21-8-7-13-30-14-21)17-24(23)20(3)26(25)27(28(32)33)34-29(4,5)6/h7-14,27H,15-17H2,1-6H3,(H,32,33)/t27-/m0/s1
InChIKeyGOBRDZULZSGQED-MHZLTWQESA-N
XLogP6.13
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.13
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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648364) is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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(Cc2cccnc2)C3)cc1.
What is the InChIKey of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GOBRDZULZSGQED-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34N2O3/c1-18-9-11-22(12-10-18)25-19(2)23-16-31(15-21-8-7-13-30-14-21)17-24(23)20(3)26(25)27(28(32)33)34-29(4,5)6/h7-14,27H,15-17H2,1-6H3,(H,32,33)/t27-/m0/s1.
What are the key properties of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 458.60 g/mol, XLogP of 6.13, 6 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-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).