[2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium

C26H30N5O3+ — CID 143213987

About [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium

[2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium (PubChem CID 143213987) has the molecular formula C26H30N5O3+ and a molecular weight of 460.56 g/mol. Its IUPAC name is [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium.

Molecular Properties

• Compound Name: [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium
• PubChem CID: 143213987
• Molecular Formula: C26H30N5O3+
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.23
• IUPAC Name: [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium
• SMILES: CN1C(=O)Cc2cnc(Nc3ccc(O)c([OH2+])c3)nc2-c2cc(CCCN3CCCC3)ccc21
• InChI: InChI=1S/C26H29N5O3/c1-30-21-8-6-17(5-4-12-31-10-2-3-11-31)13-20(21)25-18(14-24(30)34)16-27-26(29-25)28-19-7-9-22(32)23(33)15-19/h6-9,13,15-16,32-33H,2-5,10-12,14H2,1H3,(H,27,28,29)/p+1
• InChIKey: JQSHBMBGJZAIGH-UHFFFAOYSA-O
• XLogP: 3.58
• TPSA: 104.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium?

The IUPAC name of [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium (CID 143213987) is [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium.

What is the SMILES notation for [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium?

The canonical SMILES for [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium is CN1C(=O)Cc2cnc(Nc3ccc(O)c([OH2+])c3)nc2-c2cc(CCCN3CCCC3)ccc21.

What is the InChIKey of [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium?

The InChIKey is JQSHBMBGJZAIGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N5O3/c1-30-21-8-6-17(5-4-12-31-10-2-3-11-31)13-20(21)25-18(14-24(30)34)16-27-26(29-25)28-19-7-9-22(32)23(33)15-19/h6-9,13,15-16,32-33H,2-5,10-12,14H2,1H3,(H,27,28,29)/p+1.

What are the key properties of [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium?

[2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium has a molecular weight of 460.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium is sourced from PubChem (CID 143213987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).