(2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C18H28N6O — CID 95978214

IUPAC(2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)n1cc(CN2CCCN(C(=O)[C@H](C)n3ccnc3)CC2)cn1
InChIInChI=1S/C18H28N6O/c1-15(2)24-13-17(11-20-24)12-21-6-4-7-22(10-9-21)18(25)16(3)23-8-5-19-14-23/h5,8,11,13-16H,4,6-7,9-10,12H2,1-3H3/t16-/m0/s1
InChIKeyAJKKJMCASGPYNI-INIZCTEOSA-N
MW344.46 g/mol
LogP1.96
Rot. Bonds5

About (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

(2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 95978214) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID95978214
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)n1cc(CN2CCCN(C(=O)[C@H](C)n3ccnc3)CC2)cn1
InChIInChI=1S/C18H28N6O/c1-15(2)24-13-17(11-20-24)12-21-6-4-7-22(10-9-21)18(25)16(3)23-8-5-19-14-23/h5,8,11,13-16H,4,6-7,9-10,12H2,1-3H3/t16-/m0/s1
InChIKeyAJKKJMCASGPYNI-INIZCTEOSA-N
XLogP1.96
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
(2R)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 94020478
(2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 95325241
2-(4-methylpyrazol-1-yl)-1-[4-(2-morpholin-4-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 134713768
2-imidazol-1-yl-1-[3-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one
CID 49409732
(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
1-[1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506225
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536569
[2-[[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]methanol
CID 74243129
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120989200
(2R)-2-(4-chloropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 95895449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 95978214) is (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is CC(C)n1cc(CN2CCCN(C(=O)[C@H](C)n3ccnc3)CC2)cn1.
What is the InChIKey of (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is AJKKJMCASGPYNI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N6O/c1-15(2)24-13-17(11-20-24)12-21-6-4-7-22(10-9-21)18(25)16(3)23-8-5-19-14-23/h5,8,11,13-16H,4,6-7,9-10,12H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
(2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 95978214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).