[5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate

C27H26ClN5O7 — CID 160538584

About [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate

[5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate (PubChem CID 160538584) has the molecular formula C27H26ClN5O7 and a molecular weight of 567.99 g/mol. Its IUPAC name is [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate.

Molecular Properties

• Compound Name: [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
• PubChem CID: 160538584
• Molecular Formula: C27H26ClN5O7
• Molecular Weight: 567.99 g/mol
• Exact Mass: 567.15
• IUPAC Name: [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
• SMILES: CC(C)(C)C(=O)Cc1cc(C#N)c(Cl)cc1COC(=O)N1Cc2nc(C(=O)N3CCc4c(o[nH]c4=O)C3)oc2C1
• InChI: InChI=1S/C27H26ClN5O7/c1-27(2,3)22(34)8-14-6-15(9-29)18(28)7-16(14)13-38-26(37)33-10-19-21(12-33)39-24(30-19)25(36)32-5-4-17-20(11-32)40-31-23(17)35/h6-7H,4-5,8,10-13H2,1-3H3,(H,31,35)
• InChIKey: QWMARLXZQGUKLP-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 162.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.99
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?

The IUPAC name of [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate (CID 160538584) is [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate.

What is the SMILES notation for [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?

The canonical SMILES for [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate is CC(C)(C)C(=O)Cc1cc(C#N)c(Cl)cc1COC(=O)N1Cc2nc(C(=O)N3CCc4c(o[nH]c4=O)C3)oc2C1.

What is the InChIKey of [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?

The InChIKey is QWMARLXZQGUKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O7/c1-27(2,3)22(34)8-14-6-15(9-29)18(28)7-16(14)13-38-26(37)33-10-19-21(12-33)39-24(30-19)25(36)32-5-4-17-20(11-32)40-31-23(17)35/h6-7H,4-5,8,10-13H2,1-3H3,(H,31,35).

What are the key properties of [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?

[5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate has a molecular weight of 567.99 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-cyano-2-(3,3-dimethyl-2-oxobutyl)phenyl]methyl 2-(3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate is sourced from PubChem (CID 160538584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).