(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride

C16H17ClN4O3 — CID 67532010

IUPAC(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.NN(C(=O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H16N4O3.ClH/c17-20(10-3-4-11-12(6-10)19-7-18-11)15(21)13-8-1-2-9(5-8)14(13)16(22)23;/h1-4,6-9,13-14H,5,17H2,(H,18,19)(H,22,23);1H/t8?,9?,13-,14+;/m1./s1
InChIKeyVMXOHYKURBVQBD-JODSPBKQSA-N
MW348.79 g/mol
LogP1.71
Rot. Bonds3

About (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride

(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride (PubChem CID 67532010) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
PubChem CID67532010
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.NN(C(=O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H16N4O3.ClH/c17-20(10-3-4-11-12(6-10)19-7-18-11)15(21)13-8-1-2-9(5-8)14(13)16(22)23;/h1-4,6-9,13-14H,5,17H2,(H,18,19)(H,22,23);1H/t8?,9?,13-,14+;/m1./s1
InChIKeyVMXOHYKURBVQBD-JODSPBKQSA-N
XLogP1.71
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 67532011
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2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid
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CID 115159458
2-(3H-benzimidazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 115165334
[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid
CID 66658239
4-(3H-benzimidazol-5-yl)piperidine-2-carboxylic acid
CID 82385122
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
3-amino-N-(3H-benzimidazol-5-yl)-N-methylbenzamide
CID 115160757
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride (CID 67532010) is (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride is Cl.NN(C(=O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O)c1ccc2nc[nH]c2c1.
What is the InChIKey of (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
The InChIKey is VMXOHYKURBVQBD-JODSPBKQSA-N. The full InChI is InChI=1S/C16H16N4O3.ClH/c17-20(10-3-4-11-12(6-10)19-7-18-11)15(21)13-8-1-2-9(5-8)14(13)16(22)23;/h1-4,6-9,13-14H,5,17H2,(H,18,19)(H,22,23);1H/t8?,9?,13-,14+;/m1./s1.
What are the key properties of (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
(2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride has a molecular weight of 348.79 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[amino(3H-benzimidazol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 67532010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).