6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid

C30H23N5O5 — CID 70088595

IUPAC6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(C(=O)Oc2ccc3c(c2)cc(C(=O)O)c(=O)n3Cc2ccc3ccc(/C(N)=N/[H])cc3c2)c1
InChIInChI=1S/C30H23N5O5/c31-26(32)18-2-1-3-20(11-18)30(39)40-23-8-9-25-22(13-23)14-24(29(37)38)28(36)35(25)15-16-4-5-17-6-7-19(27(33)34)12-21(17)10-16/h1-14H,15H2,(H3,31,32)(H3,33,34)(H,37,38)
InChIKeyWBZYDYUZNFEQJR-UHFFFAOYSA-N
MW533.54 g/mol
LogP3.69
Rot. Bonds7

About 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid

6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid (PubChem CID 70088595) has the molecular formula C30H23N5O5 and a molecular weight of 533.54 g/mol. Its IUPAC name is 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid
PubChem CID70088595
Molecular FormulaC30H23N5O5
Molecular Weight533.54 g/mol
Exact Mass533.17
IUPAC Name6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(C(=O)Oc2ccc3c(c2)cc(C(=O)O)c(=O)n3Cc2ccc3ccc(/C(N)=N/[H])cc3c2)c1
InChIInChI=1S/C30H23N5O5/c31-26(32)18-2-1-3-20(11-18)30(39)40-23-8-9-25-22(13-23)14-24(29(37)38)28(36)35(25)15-16-4-5-17-6-7-19(27(33)34)12-21(17)10-16/h1-14H,15H2,(H3,31,32)(H3,33,34)(H,37,38)
InChIKeyWBZYDYUZNFEQJR-UHFFFAOYSA-N
XLogP3.69
TPSA185.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxy-1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-2-oxoquinoline-3-carboxylate
CID 70122735
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylindole-4-carboxylic acid
CID 66575067
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride
CID 70048929
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
CID 177371476
(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate
CID 158359911
3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride
CID 70044330

Frequently Asked Questions

What is the IUPAC name of 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid (CID 70088595) is 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid is [H]/N=C(\N)c1cccc(C(=O)Oc2ccc3c(c2)cc(C(=O)O)c(=O)n3Cc2ccc3ccc(/C(N)=N/[H])cc3c2)c1.
What is the InChIKey of 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid?
The InChIKey is WBZYDYUZNFEQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O5/c31-26(32)18-2-1-3-20(11-18)30(39)40-23-8-9-25-22(13-23)14-24(29(37)38)28(36)35(25)15-16-4-5-17-6-7-19(27(33)34)12-21(17)10-16/h1-14H,15H2,(H3,31,32)(H3,33,34)(H,37,38).
What are the key properties of 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid?
6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid has a molecular weight of 533.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carbamimidoylbenzoyl)oxy-1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70088595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).