[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate

C29H35N5O3 — CID 90966634

IUPAC[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCCCC1n1cnc(C(=O)N2CCNC[C@@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H35N5O3/c1-30-29(36)37-25-15-9-8-14-24(25)34-20-32-26(27(34)22-12-6-3-7-13-22)28(35)33-17-16-31-19-23(33)18-21-10-4-2-5-11-21/h2-7,10-13,20,23-25,31H,8-9,14-19H2,1H3,(H,30,36)/t23-,24?,25?/m0/s1
InChIKeyUUPAFXJHBQQSAD-KAVZGVEFSA-N
MW501.63 g/mol
LogP4.05
Rot. Bonds6

About [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate

[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate (PubChem CID 90966634) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate
PubChem CID90966634
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCCCC1n1cnc(C(=O)N2CCNC[C@@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H35N5O3/c1-30-29(36)37-25-15-9-8-14-24(25)34-20-32-26(27(34)22-12-6-3-7-13-22)28(35)33-17-16-31-19-23(33)18-21-10-4-2-5-11-21/h2-7,10-13,20,23-25,31H,8-9,14-19H2,1H3,(H,30,36)/t23-,24?,25?/m0/s1
InChIKeyUUPAFXJHBQQSAD-KAVZGVEFSA-N
XLogP4.05
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate?
The IUPAC name of [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate (CID 90966634) is [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate.
What is the SMILES notation for [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate?
The canonical SMILES for [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate is CNC(=O)OC1CCCCC1n1cnc(C(=O)N2CCNC[C@@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate?
The InChIKey is UUPAFXJHBQQSAD-KAVZGVEFSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-30-29(36)37-25-15-9-8-14-24(25)34-20-32-26(27(34)22-12-6-3-7-13-22)28(35)33-17-16-31-19-23(33)18-21-10-4-2-5-11-21/h2-7,10-13,20,23-25,31H,8-9,14-19H2,1H3,(H,30,36)/t23-,24?,25?/m0/s1.
What are the key properties of [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate?
[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate has a molecular weight of 501.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate is sourced from PubChem (CID 90966634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).