4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid

C28H24N6O3 — CID 155404457

IUPAC4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid
SMILESC=N/C=C\C(=C/C)Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccc(C(=O)O)cc34)cn2)cc1
InChIInChI=1S/C28H24N6O3/c1-3-19(12-14-29-2)32-20-5-7-21(8-6-20)34-27(35)26-11-9-22(17-31-26)33-25-13-15-30-24-10-4-18(28(36)37)16-23(24)25/h3-17,32H,2H2,1H3,(H,30,33)(H,34,35)(H,36,37)/b14-12-,19-3+
InChIKeyDYDFCEVUCQMHLJ-KDAVGGSVSA-N
MW492.54 g/mol
LogP5.85
Rot. Bonds9

About 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid

4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid (PubChem CID 155404457) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid
PubChem CID155404457
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid
SMILESC=N/C=C\C(=C/C)Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccc(C(=O)O)cc34)cn2)cc1
InChIInChI=1S/C28H24N6O3/c1-3-19(12-14-29-2)32-20-5-7-21(8-6-20)34-27(35)26-11-9-22(17-31-26)33-25-13-15-30-24-10-4-18(28(36)37)16-23(24)25/h3-17,32H,2H2,1H3,(H,30,33)(H,34,35)(H,36,37)/b14-12-,19-3+
InChIKeyDYDFCEVUCQMHLJ-KDAVGGSVSA-N
XLogP5.85
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid?
The IUPAC name of 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid (CID 155404457) is 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid?
The canonical SMILES for 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid is C=N/C=C\C(=C/C)Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccc(C(=O)O)cc34)cn2)cc1.
What is the InChIKey of 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid?
The InChIKey is DYDFCEVUCQMHLJ-KDAVGGSVSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-3-19(12-14-29-2)32-20-5-7-21(8-6-20)34-27(35)26-11-9-22(17-31-26)33-25-13-15-30-24-10-4-18(28(36)37)16-23(24)25/h3-17,32H,2H2,1H3,(H,30,33)(H,34,35)(H,36,37)/b14-12-,19-3+.
What are the key properties of 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid?
4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 5.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[4-[[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]amino]phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid is sourced from PubChem (CID 155404457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).