(1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid

C17H19N3O3 — CID 154922151

IUPAC(1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid
SMILESO=C(NCc1ccc2nc[nH]c2c1)[C@H]1C[C@@H]2C=C[C@H]1C2.O=CO
InChIInChI=1S/C16H17N3O.CH2O2/c20-16(13-6-10-1-3-12(13)5-10)17-8-11-2-4-14-15(7-11)19-9-18-14;2-1-3/h1-4,7,9-10,12-13H,5-6,8H2,(H,17,20)(H,18,19);1H,(H,2,3)/t10-,12+,13+;/m1./s1
InChIKeyJAPYTDMOTHHDKG-QNULRCCRSA-N
MW313.36 g/mol
LogP2.09
Rot. Bonds3

About (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid

(1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid (PubChem CID 154922151) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid
PubChem CID154922151
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid
SMILESO=C(NCc1ccc2nc[nH]c2c1)[C@H]1C[C@@H]2C=C[C@H]1C2.O=CO
InChIInChI=1S/C16H17N3O.CH2O2/c20-16(13-6-10-1-3-12(13)5-10)17-8-11-2-4-14-15(7-11)19-9-18-14;2-1-3/h1-4,7,9-10,12-13H,5-6,8H2,(H,17,20)(H,18,19);1H,(H,2,3)/t10-,12+,13+;/m1./s1
InChIKeyJAPYTDMOTHHDKG-QNULRCCRSA-N
XLogP2.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
CID 115194686
N-[[4-(aminomethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 81089916
N-[(4-aminophenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 116649982
5-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81099828
2-acetamido-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide;formic acid
CID 154903850
N-(3H-benzimidazol-5-ylmethyl)piperidine-2-carboxamide
CID 110482372
(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98416971
1-(3H-benzimidazol-5-ylmethyl)-3-cyclopentylurea
CID 110775446
2-amino-N-(3H-benzimidazol-5-ylmethyl)acetamide
CID 82491860
N-(3H-benzimidazol-5-ylmethyl)-2-chloroacetamide
CID 146094481
(3S)-N-(3H-benzimidazol-5-ylmethyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 126431332
N-(3H-benzimidazol-5-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 110785482

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid?
The IUPAC name of (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid (CID 154922151) is (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid.
What is the SMILES notation for (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid?
The canonical SMILES for (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid is O=C(NCc1ccc2nc[nH]c2c1)[C@H]1C[C@@H]2C=C[C@H]1C2.O=CO.
What is the InChIKey of (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid?
The InChIKey is JAPYTDMOTHHDKG-QNULRCCRSA-N. The full InChI is InChI=1S/C16H17N3O.CH2O2/c20-16(13-6-10-1-3-12(13)5-10)17-8-11-2-4-14-15(7-11)19-9-18-14;2-1-3/h1-4,7,9-10,12-13H,5-6,8H2,(H,17,20)(H,18,19);1H,(H,2,3)/t10-,12+,13+;/m1./s1.
What are the key properties of (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid?
(1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid has a molecular weight of 313.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid is sourced from PubChem (CID 154922151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).