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'}

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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).