methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate

C25H20Cl2N4O3 — CID 178071676

About methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate

methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate (PubChem CID 178071676) has the molecular formula C25H20Cl2N4O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate
• PubChem CID: 178071676
• Molecular Formula: C25H20Cl2N4O3
• Molecular Weight: 495.37 g/mol
• Exact Mass: 494.09
• IUPAC Name: methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n3c(nc12)-c1ccc(Cl)cc1C3
• InChI: InChI=1S/C25H20Cl2N4O3/c1-12-8-17(13(2)28-19-6-7-20(27)29-22(19)25(33)34-3)21-18(9-12)24(32)31-11-14-10-15(26)4-5-16(14)23(31)30-21/h4-10,13,28H,11H2,1-3H3/t13-/m1/s1
• InChIKey: BZUQLQXATUJIIU-CYBMUJFWSA-N
• XLogP: 5.40
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.37
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate (CID 178071676) is methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n3c(nc12)-c1ccc(Cl)cc1C3.

What is the InChIKey of methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate?

The InChIKey is BZUQLQXATUJIIU-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3/c1-12-8-17(13(2)28-19-6-7-20(27)29-22(19)25(33)34-3)21-18(9-12)24(32)31-11-14-10-15(26)4-5-16(14)23(31)30-21/h4-10,13,28H,11H2,1-3H3/t13-/m1/s1.

What are the key properties of methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate?

methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate has a molecular weight of 495.37 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 178071676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).