2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C40H31N7O3 — CID 162124304

About 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 162124304) has the molecular formula C40H31N7O3 and a molecular weight of 657.73 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

• Compound Name: 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
• PubChem CID: 162124304
• Molecular Formula: C40H31N7O3
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.25
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
• SMILES: CC(C)(O)C1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.[C-]#[N+]C1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1
• InChI: InChI=1S/C21H19N3O2.C19H12N4O/c1-21(2,26)15-12-19-23-18-11-14(6-8-16-5-3-4-10-22-16)7-9-17(18)20(25)24(19)13-15;1-20-15-11-18-22-17-10-13(5-7-14-4-2-3-9-21-14)6-8-16(17)19(24)23(18)12-15/h3-5,7,9-11,15,26H,12-13H2,1-2H3;2-4,6,8-10,15H,11-12H2
• InChIKey: ZHVAIVCJGLENFJ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 120.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?

The IUPAC name of 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 162124304) is 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?

The canonical SMILES for 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is CC(C)(O)C1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.[C-]#[N+]C1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.

What is the InChIKey of 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?

The InChIKey is ZHVAIVCJGLENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.C19H12N4O/c1-21(2,26)15-12-19-23-18-11-14(6-8-16-5-3-4-10-22-16)7-9-17(18)20(25)24(19)13-15;1-20-15-11-18-22-17-10-13(5-7-14-4-2-3-9-21-14)6-8-16(17)19(24)23(18)12-15/h3-5,7,9-11,15,26H,12-13H2,1-2H3;2-4,6,8-10,15H,11-12H2.

What are the key properties of 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?

2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 657.73 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 162124304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).