(6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

C22H32N4O — CID 97435583

IUPAC(6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
SMILESO[C@@H]1CN(Cc2ccccc2)CCN(Cc2cn[nH]c2C2CCCCC2)C1
InChIInChI=1S/C22H32N4O/c27-21-16-25(14-18-7-3-1-4-8-18)11-12-26(17-21)15-20-13-23-24-22(20)19-9-5-2-6-10-19/h1,3-4,7-8,13,19,21,27H,2,5-6,9-12,14-17H2,(H,23,24)/t21-/m1/s1
InChIKeyJJJUEGRIGURSGA-OAQYLSRUSA-N
MW368.53 g/mol
LogP3.14
Rot. Bonds5

About (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

(6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol (PubChem CID 97435583) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
PubChem CID97435583
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name(6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
SMILESO[C@@H]1CN(Cc2ccccc2)CCN(Cc2cn[nH]c2C2CCCCC2)C1
InChIInChI=1S/C22H32N4O/c27-21-16-25(14-18-7-3-1-4-8-18)11-12-26(17-21)15-20-13-23-24-22(20)19-9-5-2-6-10-19/h1,3-4,7-8,13,19,21,27H,2,5-6,9-12,14-17H2,(H,23,24)/t21-/m1/s1
InChIKeyJJJUEGRIGURSGA-OAQYLSRUSA-N
XLogP3.14
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol with MolForge

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Related Compounds

4-[[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyridine
CID 129132920
(3R)-1-benzylazepan-3-ol
CID 124585423
3-(4-benzyl-1H-pyrazol-5-yl)-1-cyclohexylpiperidine
CID 56855128
N-benzyl-5-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95805298
4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine
CID 129132926
2-amino-1-[(3R)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95207545
4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
N-[(1R,2R)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide
CID 42431441
3-[(3S)-1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 42511683
2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 125010591
N-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 110083044
ethyl 4-[(3R)-1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 28955767

Frequently Asked Questions

What is the IUPAC name of (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol (CID 97435583) is (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol is O[C@@H]1CN(Cc2ccccc2)CCN(Cc2cn[nH]c2C2CCCCC2)C1.
What is the InChIKey of (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol?
The InChIKey is JJJUEGRIGURSGA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H32N4O/c27-21-16-25(14-18-7-3-1-4-8-18)11-12-26(17-21)15-20-13-23-24-22(20)19-9-5-2-6-10-19/h1,3-4,7-8,13,19,21,27H,2,5-6,9-12,14-17H2,(H,23,24)/t21-/m1/s1.
What are the key properties of (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol?
(6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol has a molecular weight of 368.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 97435583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).