ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate

C32H33N5O5 — CID 71739577

About ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate

ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 71739577) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate
• PubChem CID: 71739577
• Molecular Formula: C32H33N5O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.25
• IUPAC Name: ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate
• SMILES: C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21
• InChI: InChI=1S/C32H33N5O5/c1-5-15-36-22-10-8-7-9-20(22)16-21(30(36)40)25-26-23(17-32(3,4)18-24(26)38)37(28(33)27(25)31(41)42-6-2)35-29(39)19-11-13-34-14-12-19/h5,7-14,16,25H,1,6,15,17-18,33H2,2-4H3,(H,35,39)
• InChIKey: PFGZRXUPLKHNNS-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 136.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate?

The IUPAC name of ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate (CID 71739577) is ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate?

The canonical SMILES for ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate is C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21.

What is the InChIKey of ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate?

The InChIKey is PFGZRXUPLKHNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-5-15-36-22-10-8-7-9-20(22)16-21(30(36)40)25-26-23(17-32(3,4)18-24(26)38)37(28(33)27(25)31(41)42-6-2)35-29(39)19-11-13-34-14-12-19/h5,7-14,16,25H,1,6,15,17-18,33H2,2-4H3,(H,35,39).

What are the key properties of ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate?

ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-7,7-dimethyl-5-oxo-4-(2-oxo-1-prop-2-enylquinolin-3-yl)-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 71739577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).