6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

C28H24ClN3O4 — CID 171611169

About 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (PubChem CID 171611169) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
• PubChem CID: 171611169
• Molecular Formula: C28H24ClN3O4
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.15
• IUPAC Name: 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4cn(C)cc4c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C28H24ClN3O4/c1-14-9-20(16(3)35-22-7-8-23(29)31-24(22)28(30)34)27-21(10-14)25(33)15(2)26(36-27)17-5-6-18-12-32(4)13-19(18)11-17/h5-13,16H,1-4H3,(H2,30,34)/t16-/m1/s1
• InChIKey: MRWMNDGGLKTJNG-MRXNPFEDSA-N
• XLogP: 5.86
• TPSA: 100.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	5.86
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-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (CID 171611169) is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-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-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4cn(C)cc4c3)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?

The InChIKey is MRWMNDGGLKTJNG-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H24ClN3O4/c1-14-9-20(16(3)35-22-7-8-23(29)31-24(22)28(30)34)27-21(10-14)25(33)15(2)26(36-27)17-5-6-18-12-32(4)13-19(18)11-17/h5-13,16H,1-4H3,(H2,30,34)/t16-/m1/s1.

What are the key properties of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 5.86, 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-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 171611169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).