3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid

C28H23N5O7 — CID 71516597

IUPAC3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4cccc(C(=O)O)c4)ccc3c2)cc1
InChIInChI=1S/C28H23N5O7/c29-28(30)31-20-7-4-17(5-8-20)27(39)40-21-9-11-22-18(13-21)6-10-23(32-22)25(36)33(15-24(34)35)14-16-2-1-3-19(12-16)26(37)38/h1-13H,14-15H2,(H,34,35)(H,37,38)(H4,29,30,31)
InChIKeyBWLGESZOIWZYBW-UHFFFAOYSA-N
MW541.52 g/mol
LogP2.78
Rot. Bonds9

About 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid

3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 71516597) has the molecular formula C28H23N5O7 and a molecular weight of 541.52 g/mol. Its IUPAC name is 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid
PubChem CID71516597
Molecular FormulaC28H23N5O7
Molecular Weight541.52 g/mol
Exact Mass541.16
IUPAC Name3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4cccc(C(=O)O)c4)ccc3c2)cc1
InChIInChI=1S/C28H23N5O7/c29-28(30)31-20-7-4-17(5-8-20)27(39)40-21-9-11-22-18(13-21)6-10-23(32-22)25(36)33(15-24(34)35)14-16-2-1-3-19(12-16)26(37)38/h1-13H,14-15H2,(H,34,35)(H,37,38)(H4,29,30,31)
InChIKeyBWLGESZOIWZYBW-UHFFFAOYSA-N
XLogP2.78
TPSA198.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 52.78
H-Bond Donors ≤ 54
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'}

Analyze 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 10599324
[4-[[[1-[(3-Carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11028729
methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate
CID 122600751
4-[[[(1R)-1-carboxyethyl]-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 71504625
4-[[Carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 71516624
2-[4-[[Carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid
CID 71516656
2-[4-[[6-[4-(Diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]phenyl]acetic acid
CID 117795440
2-[[6-[4-(Diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]-2-phenylacetic acid
CID 121596916
3-[[6-[4-(Diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]-3-phenylpropanoic acid
CID 121596918
(2R)-3-[4-(carboxymethoxy)phenyl]-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]propanoic acid
CID 121596920
{3-[2-(4-Carbamimidoyl-phenoxy)-4-methyl-quinolin-7-yl]-4-methyl-benzoylamino}-acetic acid
CID 10479744
3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid
CID 122589517

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid (CID 71516597) is 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4cccc(C(=O)O)c4)ccc3c2)cc1.
What is the InChIKey of 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BWLGESZOIWZYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O7/c29-28(30)31-20-7-4-17(5-8-20)27(39)40-21-9-11-22-18(13-21)6-10-23(32-22)25(36)33(15-24(34)35)14-16-2-1-3-19(12-16)26(37)38/h1-13H,14-15H2,(H,34,35)(H,37,38)(H4,29,30,31).
What are the key properties of 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid?
3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 541.52 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 71516597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).