(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C18H26ClN3O3 — CID 90899332

About (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90899332) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
• PubChem CID: 90899332
• Molecular Formula: C18H26ClN3O3
• Molecular Weight: 367.88 g/mol
• Exact Mass: 367.17
• IUPAC Name: (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
• SMILES: CCCC1(CCC)C[C@@H](C(=O)O)n2c1c(Cl)nc(NC1CCC1)c2=O
• InChI: InChI=1S/C18H26ClN3O3/c1-3-8-18(9-4-2)10-12(17(24)25)22-13(18)14(19)21-15(16(22)23)20-11-6-5-7-11/h11-12H,3-10H2,1-2H3,(H,20,21)(H,24,25)/t12-/m0/s1
• InChIKey: JGISWMPIUZIHPP-LBPRGKRZSA-N
• XLogP: 3.73
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.88
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?

The IUPAC name of (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90899332) is (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

What is the SMILES notation for (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?

The canonical SMILES for (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CCCC1(CCC)C[C@@H](C(=O)O)n2c1c(Cl)nc(NC1CCC1)c2=O.

What is the InChIKey of (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?

The InChIKey is JGISWMPIUZIHPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-3-8-18(9-4-2)10-12(17(24)25)22-13(18)14(19)21-15(16(22)23)20-11-6-5-7-11/h11-12H,3-10H2,1-2H3,(H,20,21)(H,24,25)/t12-/m0/s1.

What are the key properties of (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?

(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 367.88 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90899332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).