2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H51N3O5 — CID 118678149

IUPAC2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)cn3nc(-c4cccc(-c5cc(C)ccc5OCC(C)C=C)c4)cc23)CC1
InChIInChI=1S/C41H51N3O5/c1-10-21-48-41(9)17-19-43(20-18-41)37-34-24-33(42-44(34)25-29(5)36(37)38(39(45)46)49-40(6,7)8)31-14-12-13-30(23-31)32-22-28(4)15-16-35(32)47-26-27(3)11-2/h10-16,22-25,27,38H,1-2,17-21,26H2,3-9H3,(H,45,46)
InChIKeyWXMPHMPIBDYGHJ-UHFFFAOYSA-N
MW665.88 g/mol
LogP8.99
Rot. Bonds13

About 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118678149) has the molecular formula C41H51N3O5 and a molecular weight of 665.88 g/mol. Its IUPAC name is 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118678149
Molecular FormulaC41H51N3O5
Molecular Weight665.88 g/mol
Exact Mass665.38
IUPAC Name2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)cn3nc(-c4cccc(-c5cc(C)ccc5OCC(C)C=C)c4)cc23)CC1
InChIInChI=1S/C41H51N3O5/c1-10-21-48-41(9)17-19-43(20-18-41)37-34-24-33(42-44(34)25-29(5)36(37)38(39(45)46)49-40(6,7)8)31-14-12-13-30(23-31)32-22-28(4)15-16-35(32)47-26-27(3)11-2/h10-16,22-25,27,38H,1-2,17-21,26H2,3-9H3,(H,45,46)
InChIKeyWXMPHMPIBDYGHJ-UHFFFAOYSA-N
XLogP8.99
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.88
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118678149) is 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)cn3nc(-c4cccc(-c5cc(C)ccc5OCC(C)C=C)c4)cc23)CC1.
What is the InChIKey of 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WXMPHMPIBDYGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N3O5/c1-10-21-48-41(9)17-19-43(20-18-41)37-34-24-33(42-44(34)25-29(5)36(37)38(39(45)46)49-40(6,7)8)31-14-12-13-30(23-31)32-22-28(4)15-16-35(32)47-26-27(3)11-2/h10-16,22-25,27,38H,1-2,17-21,26H2,3-9H3,(H,45,46).
What are the key properties of 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 665.88 g/mol, XLogP of 8.99, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118678149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).