2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C21H24N4O4 — CID 131647405

IUPAC2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)CC1C(=O)O
InChIInChI=1S/C21H24N4O4/c1-15(26)25-13-21(12-18(25)20(28)29)6-9-23(10-7-21)19(27)16-2-4-17(5-3-16)24-11-8-22-14-24/h2-5,8,11,14,18H,6-7,9-10,12-13H2,1H3,(H,28,29)
InChIKeyHHZZNSCFQPBKKA-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.80
Rot. Bonds3

About 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 131647405) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID131647405
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)CC1C(=O)O
InChIInChI=1S/C21H24N4O4/c1-15(26)25-13-21(12-18(25)20(28)29)6-9-23(10-7-21)19(27)16-2-4-17(5-3-16)24-11-8-22-14-24/h2-5,8,11,14,18H,6-7,9-10,12-13H2,1H3,(H,28,29)
InChIKeyHHZZNSCFQPBKKA-UHFFFAOYSA-N
XLogP1.80
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
2-acetyl-8-(3-hydroxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70721642
(3R)-2-acetyl-8-(3-hydroxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97041619
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
2-acetyl-8-(3-pyridin-2-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72909955
1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)piperidin-1-yl]ethanone
CID 23118279
(4-imidazol-1-ylphenyl)-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone
CID 91830346
(3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95863321
(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 97118475
2-acetyl-8-(2-hydroxynaphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70750133
(4-imidazol-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 57456424
(3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127872

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 131647405) is 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)CC1C(=O)O.
What is the InChIKey of 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is HHZZNSCFQPBKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15(26)25-13-21(12-18(25)20(28)29)6-9-23(10-7-21)19(27)16-2-4-17(5-3-16)24-11-8-22-14-24/h2-5,8,11,14,18H,6-7,9-10,12-13H2,1H3,(H,28,29).
What are the key properties of 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 131647405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).