6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

C29H26ClN3O5 — CID 171548960

About 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (PubChem CID 171548960) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
• PubChem CID: 171548960
• Molecular Formula: C29H26ClN3O5
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.16
• IUPAC Name: 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4c(c3)CC(=O)N(C)C4)c(C)c(=O)c2c1
• InChI: InChI=1S/C29H26ClN3O5/c1-14-9-20(16(3)37-22-7-8-23(30)32-25(22)29(31)36)28-21(10-14)26(35)15(2)27(38-28)17-5-6-18-13-33(4)24(34)12-19(18)11-17/h5-11,16H,12-13H2,1-4H3,(H2,31,36)/t16-/m1/s1
• InChIKey: FJKJIMASMRMKFG-MRXNPFEDSA-N
• XLogP: 4.88
• TPSA: 115.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (CID 171548960) is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4c(c3)CC(=O)N(C)C4)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?

The InChIKey is FJKJIMASMRMKFG-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-14-9-20(16(3)37-22-7-8-23(30)32-25(22)29(31)36)28-21(10-14)26(35)15(2)27(38-28)17-5-6-18-13-33(4)24(34)12-19(18)11-17/h5-11,16H,12-13H2,1-4H3,(H2,31,36)/t16-/m1/s1.

What are the key properties of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide has a molecular weight of 532.00 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 171548960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).