2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C29H45N3O4 — CID 142398931

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1ncc(-c2ccc(OC(C)C(C)C)nc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C25H35N3O3.C4H10O/c1-16(2)18(4)31-22-8-7-19(14-27-22)21-15-26-17(3)20(13-23(29)30)24(21)28-11-9-25(5,6)10-12-28;1-4(2,3)5/h7-8,14-16,18H,9-13H2,1-6H3,(H,29,30);5H,1-3H3
InChIKeyOCKNPLDGPWUPSX-UHFFFAOYSA-N
MW499.70 g/mol
LogP5.91
Rot. Bonds7

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 142398931) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID142398931
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1ncc(-c2ccc(OC(C)C(C)C)nc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C25H35N3O3.C4H10O/c1-16(2)18(4)31-22-8-7-19(14-27-22)21-15-26-17(3)20(13-23(29)30)24(21)28-11-9-25(5,6)10-12-28;1-4(2,3)5/h7-8,14-16,18H,9-13H2,1-6H3,(H,29,30);5H,1-3H3
InChIKeyOCKNPLDGPWUPSX-UHFFFAOYSA-N
XLogP5.91
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 142398931) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1ncc(-c2ccc(OC(C)C(C)C)nc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The InChIKey is OCKNPLDGPWUPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.C4H10O/c1-16(2)18(4)31-22-8-7-19(14-27-22)21-15-26-17(3)20(13-23(29)30)24(21)28-11-9-25(5,6)10-12-28;1-4(2,3)5/h7-8,14-16,18H,9-13H2,1-6H3,(H,29,30);5H,1-3H3.
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 499.70 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).