[(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate

C31H36N6O3 — CID 69173702

IUPAC[(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate
SMILESCC[C@]1(OC(N)=O)CCCC[C@@H]1n1cnc(C(=O)N2CCNCC2Cc2ccc(C#N)cc2)c1-c1ccccc1
InChIInChI=1S/C31H36N6O3/c1-2-31(40-30(33)39)15-7-6-10-26(31)37-21-35-27(28(37)24-8-4-3-5-9-24)29(38)36-17-16-34-20-25(36)18-22-11-13-23(19-32)14-12-22/h3-5,8-9,11-14,21,25-26,34H,2,6-7,10,15-18,20H2,1H3,(H2,33,39)/t25?,26-,31-/m0/s1
InChIKeyMBMMKVRFLBGMQD-UTNZKHJESA-N
MW540.67 g/mol
LogP4.44
Rot. Bonds7

About [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate

[(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate (PubChem CID 69173702) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate.

Molecular Properties

Compound Name[(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate
PubChem CID69173702
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name[(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate
SMILESCC[C@]1(OC(N)=O)CCCC[C@@H]1n1cnc(C(=O)N2CCNCC2Cc2ccc(C#N)cc2)c1-c1ccccc1
InChIInChI=1S/C31H36N6O3/c1-2-31(40-30(33)39)15-7-6-10-26(31)37-21-35-27(28(37)24-8-4-3-5-9-24)29(38)36-17-16-34-20-25(36)18-22-11-13-23(19-32)14-12-22/h3-5,8-9,11-14,21,25-26,34H,2,6-7,10,15-18,20H2,1H3,(H2,33,39)/t25?,26-,31-/m0/s1
InChIKeyMBMMKVRFLBGMQD-UTNZKHJESA-N
XLogP4.44
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
CID 68988072
[(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate
CID 69190368
[1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 68990435
2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 69174482
(2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 68990940
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68989321
[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate
CID 90966634
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68988578
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2R)-2-fluorocyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68985061
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68991399
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68988507
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
CID 68990733

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate?
The IUPAC name of [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate (CID 69173702) is [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate.
What is the SMILES notation for [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate?
The canonical SMILES for [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate is CC[C@]1(OC(N)=O)CCCC[C@@H]1n1cnc(C(=O)N2CCNCC2Cc2ccc(C#N)cc2)c1-c1ccccc1.
What is the InChIKey of [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate?
The InChIKey is MBMMKVRFLBGMQD-UTNZKHJESA-N. The full InChI is InChI=1S/C31H36N6O3/c1-2-31(40-30(33)39)15-7-6-10-26(31)37-21-35-27(28(37)24-8-4-3-5-9-24)29(38)36-17-16-34-20-25(36)18-22-11-13-23(19-32)14-12-22/h3-5,8-9,11-14,21,25-26,34H,2,6-7,10,15-18,20H2,1H3,(H2,33,39)/t25?,26-,31-/m0/s1.
What are the key properties of [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate?
[(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate has a molecular weight of 540.67 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[4-[2-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-ethylcyclohexyl] carbamate is sourced from PubChem (CID 69173702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).