[(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone

C32H40N4O5 — CID 68986762

IUPAC[(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccc3c(c2)CCO3)c1-c1ccccc1
InChIInChI=1S/C32H40N4O5/c1-39-21-32(38)14-6-5-9-28(32)36-22-34-29(30(36)23-7-3-2-4-8-23)31(37)35-16-15-33-20-25(35)13-18-40-26-10-11-27-24(19-26)12-17-41-27/h2-4,7-8,10-11,19,22,25,28,33,38H,5-6,9,12-18,20-21H2,1H3/t25-,28-,32-/m1/s1
InChIKeyRRQBOHPZEIIGBY-LXPNYDBHSA-N
MW560.70 g/mol
LogP3.86
Rot. Bonds9

About [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone

[(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (PubChem CID 68986762) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
PubChem CID68986762
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
IUPAC Name[(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccc3c(c2)CCO3)c1-c1ccccc1
InChIInChI=1S/C32H40N4O5/c1-39-21-32(38)14-6-5-9-28(32)36-22-34-29(30(36)23-7-3-2-4-8-23)31(37)35-16-15-33-20-25(35)13-18-40-26-10-11-27-24(19-26)12-17-41-27/h2-4,7-8,10-11,19,22,25,28,33,38H,5-6,9,12-18,20-21H2,1H3/t25-,28-,32-/m1/s1
InChIKeyRRQBOHPZEIIGBY-LXPNYDBHSA-N
XLogP3.86
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (CID 68986762) is [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccc3c(c2)CCO3)c1-c1ccccc1.
What is the InChIKey of [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The InChIKey is RRQBOHPZEIIGBY-LXPNYDBHSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-39-21-32(38)14-6-5-9-28(32)36-22-34-29(30(36)23-7-3-2-4-8-23)31(37)35-16-15-33-20-25(35)13-18-40-26-10-11-27-24(19-26)12-17-41-27/h2-4,7-8,10-11,19,22,25,28,33,38H,5-6,9,12-18,20-21H2,1H3/t25-,28-,32-/m1/s1.
What are the key properties of [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
[(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone has a molecular weight of 560.70 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 68986762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).