[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

C27H37N5O2 — CID 10139671

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H37N5O2/c1-20(2)25-9-4-21(3)14-26(25)34-27(33)31-12-10-30(11-13-31)18-24-16-29-19-32(24)17-23-7-5-22(15-28)6-8-23/h5-8,16,19-21,25-26H,4,9-14,17-18H2,1-3H3/t21-,25-,26-/m1/s1
InChIKeyCMLOHLOPLNUILE-LPPUWEFUSA-N
MW463.63 g/mol
LogP4.52
Rot. Bonds6

About [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 10139671) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID10139671
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H37N5O2/c1-20(2)25-9-4-21(3)14-26(25)34-27(33)31-12-10-30(11-13-31)18-24-16-29-19-32(24)17-23-7-5-22(15-28)6-8-23/h5-8,16,19-21,25-26H,4,9-14,17-18H2,1-3H3/t21-,25-,26-/m1/s1
InChIKeyCMLOHLOPLNUILE-LPPUWEFUSA-N
XLogP4.52
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 59885528
2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 142054546
(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 142054566
4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350774
4-[[5-[[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350647
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752
tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054522
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
4-[[5-[[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350641
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054553

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (CID 10139671) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is CMLOHLOPLNUILE-LPPUWEFUSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-20(2)25-9-4-21(3)14-26(25)34-27(33)31-12-10-30(11-13-31)18-24-16-29-19-32(24)17-23-7-5-22(15-28)6-8-23/h5-8,16,19-21,25-26H,4,9-14,17-18H2,1-3H3/t21-,25-,26-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 463.63 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10139671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).