2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C28H39N3O3 — CID 145227461

IUPAC2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1nc(C)c(-c2ccc(CC#N)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C24H29N3O2.C4H10O/c1-16-20(15-21(28)29)23(27-13-10-24(3,4)11-14-27)22(17(2)26-16)19-7-5-18(6-8-19)9-12-25;1-4(2,3)5/h5-8H,9-11,13-15H2,1-4H3,(H,28,29);5H,1-3H3
InChIKeyFYXNTISSFPTGGE-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.46
Rot. Bonds5

About 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 145227461) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID145227461
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1nc(C)c(-c2ccc(CC#N)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C24H29N3O2.C4H10O/c1-16-20(15-21(28)29)23(27-13-10-24(3,4)11-14-27)22(17(2)26-16)19-7-5-18(6-8-19)9-12-25;1-4(2,3)5/h5-8H,9-11,13-15H2,1-4H3,(H,28,29);5H,1-3H3
InChIKeyFYXNTISSFPTGGE-UHFFFAOYSA-N
XLogP5.46
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 145227461) is 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1nc(C)c(-c2ccc(CC#N)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The InChIKey is FYXNTISSFPTGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.C4H10O/c1-16-20(15-21(28)29)23(27-13-10-24(3,4)11-14-27)22(17(2)26-16)19-7-5-18(6-8-19)9-12-25;1-4(2,3)5/h5-8H,9-11,13-15H2,1-4H3,(H,28,29);5H,1-3H3.
What are the key properties of 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 465.64 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145227461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).