4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium

C27H44N5O4+ — CID 23975059

About 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium

4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium (PubChem CID 23975059) has the molecular formula C27H44N5O4+ and a molecular weight of 502.68 g/mol. Its IUPAC name is 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium
• PubChem CID: 23975059
• Molecular Formula: C27H44N5O4+
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.34
• IUPAC Name: 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCCN)[C@@H](c3ccc(O)cc3)N2C1=O
• InChI: InChI=1S/C27H43N5O4/c1-32(2,3)17-9-6-10-22-27(36)31-23(26(35)30-22)18-21(24(31)19-11-13-20(33)14-12-19)25(34)29-16-8-5-4-7-15-28/h11-14,21-24H,4-10,15-18,28H2,1-3H3,(H2-,29,30,33,34,35)/p+1/t21-,22+,23-,24-/m1/s1
• InChIKey: DIUZMYKXCQIRTE-UEQSERJNSA-O
• XLogP: 1.66
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium?

The IUPAC name of 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium (CID 23975059) is 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium.

What is the SMILES notation for 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium?

The canonical SMILES for 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium is C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCCN)[C@@H](c3ccc(O)cc3)N2C1=O.

What is the InChIKey of 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium?

The InChIKey is DIUZMYKXCQIRTE-UEQSERJNSA-O. The full InChI is InChI=1S/C27H43N5O4/c1-32(2,3)17-9-6-10-22-27(36)31-23(26(35)30-22)18-21(24(31)19-11-13-20(33)14-12-19)25(34)29-16-8-5-4-7-15-28/h11-14,21-24H,4-10,15-18,28H2,1-3H3,(H2-,29,30,33,34,35)/p+1/t21-,22+,23-,24-/m1/s1.

What are the key properties of 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium?

4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium has a molecular weight of 502.68 g/mol, XLogP of 1.66, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium is sourced from PubChem (CID 23975059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).