3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid

C16H23N3O3 — CID 6469788

IUPAC3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H23N3O3/c20-15(18-6-1-8-19-9-7-17-10-19)13-11-2-4-12(5-3-11)14(13)16(21)22/h7,9-14H,1-6,8H2,(H,18,20)(H,21,22)
InChIKeyHNSLYXUHSVULQH-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.53
Rot. Bonds6

About 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid

3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 6469788) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID6469788
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H23N3O3/c20-15(18-6-1-8-19-9-7-17-10-19)13-11-2-4-12(5-3-11)14(13)16(21)22/h7,9-14H,1-6,8H2,(H,18,20)(H,21,22)
InChIKeyHNSLYXUHSVULQH-UHFFFAOYSA-N
XLogP1.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2933526
3-[N-(3-imidazolylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3244763
2-(3-Imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 78437856
2-(2-Imidazol-1-yl-2-oxoethyl)heptadecanoic acid
CID 58711563
3-(Imidazole-1-carbonyl)octadecanoic acid
CID 58711569
2-(2-Imidazol-1-yl-2-oxoethyl)octadecanoic acid
CID 59547593
3-(3-Imidazol-1-ylpropylcarbamoyl)-2,5,5-trimethylhexanoic acid
CID 168085127
3-[N-(3-imidazolylpropyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 6464377
6-[N-(3-imidazolylpropyl)carbamoyl]-3,4-dimethylcyclohex-3-enecarboxylic acid
CID 6469902
trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 7013470
trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7013471
cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 7013472

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid (CID 6469788) is 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1C(=O)NCCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HNSLYXUHSVULQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c20-15(18-6-1-8-19-9-7-17-10-19)13-11-2-4-12(5-3-11)14(13)16(21)22/h7,9-14H,1-6,8H2,(H,18,20)(H,21,22).
What are the key properties of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 6469788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).