5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one

C32H39N5O5 — CID 68987100

IUPAC5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2ccc3c(c2)COC3=O)c1-c1ccccc1
InChIInChI=1S/C32H39N5O5/c1-41-20-32(40)13-6-5-9-27(32)37-21-35-28(29(37)22-7-3-2-4-8-22)30(38)36-16-15-33-18-25(36)12-14-34-24-10-11-26-23(17-24)19-42-31(26)39/h2-4,7-8,10-11,17,21,25,27,33-34,40H,5-6,9,12-16,18-20H2,1H3/t25-,27-,32-/m1/s1
InChIKeyDIMFMWSVJANYBQ-ZLIYTTPCSA-N
MW573.69 g/mol
LogP3.63
Rot. Bonds9

About 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one

5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one (PubChem CID 68987100) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one
PubChem CID68987100
Molecular FormulaC32H39N5O5
Molecular Weight573.69 g/mol
Exact Mass573.30
IUPAC Name5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2ccc3c(c2)COC3=O)c1-c1ccccc1
InChIInChI=1S/C32H39N5O5/c1-41-20-32(40)13-6-5-9-27(32)37-21-35-28(29(37)22-7-3-2-4-8-22)30(38)36-16-15-33-18-25(36)12-14-34-24-10-11-26-23(17-24)19-42-31(26)39/h2-4,7-8,10-11,17,21,25,27,33-34,40H,5-6,9,12-16,18-20H2,1H3/t25-,27-,32-/m1/s1
InChIKeyDIMFMWSVJANYBQ-ZLIYTTPCSA-N
XLogP3.63
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one (CID 68987100) is 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2ccc3c(c2)COC3=O)c1-c1ccccc1.
What is the InChIKey of 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one?
The InChIKey is DIMFMWSVJANYBQ-ZLIYTTPCSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-41-20-32(40)13-6-5-9-27(32)37-21-35-28(29(37)22-7-3-2-4-8-22)30(38)36-16-15-33-18-25(36)12-14-34-24-10-11-26-23(17-24)19-42-31(26)39/h2-4,7-8,10-11,17,21,25,27,33-34,40H,5-6,9,12-16,18-20H2,1H3/t25-,27-,32-/m1/s1.
What are the key properties of 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one?
5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one has a molecular weight of 573.69 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 68987100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).