2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one

C21H29N5O2 — CID 137338463

IUPAC2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)c1nccn1C(C)C(=O)N1CCCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C21H29N5O2/c1-16(2)20-23-9-12-26(20)17(3)21(28)25-11-4-10-24(13-14-25)19(27)15-18-5-7-22-8-6-18/h5-9,12,16-17H,4,10-11,13-15H2,1-3H3
InChIKeyGVHAJFNJWRUJMK-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.27
Rot. Bonds5

About 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one

2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 137338463) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID137338463
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)c1nccn1C(C)C(=O)N1CCCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C21H29N5O2/c1-16(2)20-23-9-12-26(20)17(3)21(28)25-11-4-10-24(13-14-25)19(27)15-18-5-7-22-8-6-18/h5-9,12,16-17H,4,10-11,13-15H2,1-3H3
InChIKeyGVHAJFNJWRUJMK-UHFFFAOYSA-N
XLogP2.27
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-propan-2-ylimidazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 72909196
(2S)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 97277363
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 72937551
(2S)-2-(2-propan-2-ylimidazol-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 97210714
1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 70742561
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 91765635
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
3-[4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrazin-2-one
CID 86285968
1-[4-[2-(4-bromophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796892
1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 146043279
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
CID 91781163
1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one
CID 97195772

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (CID 137338463) is 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is CC(C)c1nccn1C(C)C(=O)N1CCCN(C(=O)Cc2ccncc2)CC1.
What is the InChIKey of 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is GVHAJFNJWRUJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16(2)20-23-9-12-26(20)17(3)21(28)25-11-4-10-24(13-14-25)19(27)15-18-5-7-22-8-6-18/h5-9,12,16-17H,4,10-11,13-15H2,1-3H3.
What are the key properties of 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 383.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 137338463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).