1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C27H34N4O3 — CID 176967154

IUPAC1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(O)(c3cn(C)c(-c4ccc(C(C)(C)C)cn4)n3)CC2)cc1
InChIInChI=1S/C27H34N4O3/c1-26(2,3)20-8-11-22(28-17-20)25-29-23(18-30(25)4)27(33)12-14-31(15-13-27)24(32)16-19-6-9-21(34-5)10-7-19/h6-11,17-18,33H,12-16H2,1-5H3
InChIKeyWPVRPDUBLFMIPF-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 176967154) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID176967154
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(O)(c3cn(C)c(-c4ccc(C(C)(C)C)cn4)n3)CC2)cc1
InChIInChI=1S/C27H34N4O3/c1-26(2,3)20-8-11-22(28-17-20)25-29-23(18-30(25)4)27(33)12-14-31(15-13-27)24(32)16-19-6-9-21(34-5)10-7-19/h6-11,17-18,33H,12-16H2,1-5H3
InChIKeyWPVRPDUBLFMIPF-UHFFFAOYSA-N
XLogP3.84
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 176967154) is 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC(O)(c3cn(C)c(-c4ccc(C(C)(C)C)cn4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is WPVRPDUBLFMIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-26(2,3)20-8-11-22(28-17-20)25-29-23(18-30(25)4)27(33)12-14-31(15-13-27)24(32)16-19-6-9-21(34-5)10-7-19/h6-11,17-18,33H,12-16H2,1-5H3.
What are the key properties of 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 462.59 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 176967154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).