3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid

C22H17N5O4 — CID 150656307

IUPAC3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2cc(NC(=O)c3ccc(N4CC(C(=O)O)=NC4=O)cc3)ccc2c1
InChIInChI=1S/C22H17N5O4/c23-19(24)15-2-1-14-10-16(6-3-13(14)9-15)25-20(28)12-4-7-17(8-5-12)27-11-18(21(29)30)26-22(27)31/h1-10H,11H2,(H3,23,24)(H,25,28)(H,29,30)
InChIKeyJCXPXCCXTPVTKV-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.84
Rot. Bonds5

About 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid

3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid (PubChem CID 150656307) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid
PubChem CID150656307
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2cc(NC(=O)c3ccc(N4CC(C(=O)O)=NC4=O)cc3)ccc2c1
InChIInChI=1S/C22H17N5O4/c23-19(24)15-2-1-14-10-16(6-3-13(14)9-15)25-20(28)12-4-7-17(8-5-12)27-11-18(21(29)30)26-22(27)31/h1-10H,11H2,(H3,23,24)(H,25,28)(H,29,30)
InChIKeyJCXPXCCXTPVTKV-UHFFFAOYSA-N
XLogP2.84
TPSA148.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-carbamimidoyl-N-[4-(5-formyl-2-oxo-4H-imidazol-3-yl)phenyl]isoquinoline-3-carboxamide
CID 151636023
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CID 11244460
6-carbamimidoyl-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 174421844
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
7-carbamimidoyl-N-(3,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 10291466
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
2-(3-carbamimidoylphenyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]cyclopentene-1-carboxamide
CID 10201129
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70085230
4-(5-methyl-3,4-dihydropyrazol-2-yl)-N-naphthalen-2-ylbenzamide
CID 78877817

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid?
The IUPAC name of 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid (CID 150656307) is 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid is [H]/N=C(\N)c1ccc2cc(NC(=O)c3ccc(N4CC(C(=O)O)=NC4=O)cc3)ccc2c1.
What is the InChIKey of 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid?
The InChIKey is JCXPXCCXTPVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c23-19(24)15-2-1-14-10-16(6-3-13(14)9-15)25-20(28)12-4-7-17(8-5-12)27-11-18(21(29)30)26-22(27)31/h1-10H,11H2,(H3,23,24)(H,25,28)(H,29,30).
What are the key properties of 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid?
3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid has a molecular weight of 415.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid is sourced from PubChem (CID 150656307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).