3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

C23H28ClN5O2 — CID 87799384

About 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (PubChem CID 87799384) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
• PubChem CID: 87799384
• Molecular Formula: C23H28ClN5O2
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.19
• IUPAC Name: 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
• SMILES: CN(C)c1nc(Cl)ccc1C(=O)N1CC2CN(c3cccc(CCC(N)=O)c3)CC2C1
• InChI: InChI=1S/C23H28ClN5O2/c1-27(2)22-19(7-8-20(24)26-22)23(31)29-13-16-11-28(12-17(16)14-29)18-5-3-4-15(10-18)6-9-21(25)30/h3-5,7-8,10,16-17H,6,9,11-14H2,1-2H3,(H2,25,30)
• InChIKey: HXNHKAZCLZSENE-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 82.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?

The IUPAC name of 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (CID 87799384) is 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.

What is the SMILES notation for 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?

The canonical SMILES for 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is CN(C)c1nc(Cl)ccc1C(=O)N1CC2CN(c3cccc(CCC(N)=O)c3)CC2C1.

What is the InChIKey of 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?

The InChIKey is HXNHKAZCLZSENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-27(2)22-19(7-8-20(24)26-22)23(31)29-13-16-11-28(12-17(16)14-29)18-5-3-4-15(10-18)6-9-21(25)30/h3-5,7-8,10,16-17H,6,9,11-14H2,1-2H3,(H2,25,30).

What are the key properties of 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?

3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide has a molecular weight of 441.96 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is sourced from PubChem (CID 87799384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).