(6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C19H26N4O4 — CID 23748550

IUPAC(6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESNCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C19H26N4O4/c20-8-2-1-3-9-21-18(26)14-10-15-19(27)22-11-16(25)23(15)17(14)12-4-6-13(24)7-5-12/h4-7,14-15,17,24H,1-3,8-11,20H2,(H,21,26)(H,22,27)/t14-,15-,17-/m0/s1
InChIKeyVFOBRQACALCCMO-ZOBUZTSGSA-N
MW374.44 g/mol
LogP0.03
Rot. Bonds7

About (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 23748550) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID23748550
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESNCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C19H26N4O4/c20-8-2-1-3-9-21-18(26)14-10-15-19(27)22-11-16(25)23(15)17(14)12-4-6-13(24)7-5-12/h4-7,14-15,17,24H,1-3,8-11,20H2,(H,21,26)(H,22,27)/t14-,15-,17-/m0/s1
InChIKeyVFOBRQACALCCMO-ZOBUZTSGSA-N
XLogP0.03
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 23748550) is (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1ccc(O)cc1.
What is the InChIKey of (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is VFOBRQACALCCMO-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H26N4O4/c20-8-2-1-3-9-21-18(26)14-10-15-19(27)22-11-16(25)23(15)17(14)12-4-6-13(24)7-5-12/h4-7,14-15,17,24H,1-3,8-11,20H2,(H,21,26)(H,22,27)/t14-,15-,17-/m0/s1.
What are the key properties of (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23748550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).