[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone

C29H37N5O4 — CID 68989612

IUPAC[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccccn2)c1-c1ccccc1
InChIInChI=1S/C29H37N5O4/c1-37-20-29(36)14-7-5-11-24(29)34-21-32-26(27(34)22-9-3-2-4-10-22)28(35)33-17-16-30-19-23(33)13-18-38-25-12-6-8-15-31-25/h2-4,6,8-10,12,15,21,23-24,30,36H,5,7,11,13-14,16-20H2,1H3/t23-,24-,29-/m1/s1
InChIKeyHMTJMTDCOSLUJG-NDDXJGTKSA-N
MW519.65 g/mol
LogP3.32
Rot. Bonds9

About [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone

[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone (PubChem CID 68989612) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone
PubChem CID68989612
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccccn2)c1-c1ccccc1
InChIInChI=1S/C29H37N5O4/c1-37-20-29(36)14-7-5-11-24(29)34-21-32-26(27(34)22-9-3-2-4-10-22)28(35)33-17-16-30-19-23(33)13-18-38-25-12-6-8-15-31-25/h2-4,6,8-10,12,15,21,23-24,30,36H,5,7,11,13-14,16-20H2,1H3/t23-,24-,29-/m1/s1
InChIKeyHMTJMTDCOSLUJG-NDDXJGTKSA-N
XLogP3.32
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone (CID 68989612) is [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccccn2)c1-c1ccccc1.
What is the InChIKey of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone?
The InChIKey is HMTJMTDCOSLUJG-NDDXJGTKSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-37-20-29(36)14-7-5-11-24(29)34-21-32-26(27(34)22-9-3-2-4-10-22)28(35)33-17-16-30-19-23(33)13-18-38-25-12-6-8-15-31-25/h2-4,6,8-10,12,15,21,23-24,30,36H,5,7,11,13-14,16-20H2,1H3/t23-,24-,29-/m1/s1.
What are the key properties of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone?
[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone has a molecular weight of 519.65 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68989612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).