(3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C16H23ClN4O2S — CID 126461660

IUPAC(3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)s3)CN2C1=O
InChIInChI=1S/C16H23ClN4O2S/c17-14-5-4-11(24-14)8-19-10-7-13-15(22)20-12(3-1-2-6-18)16(23)21(13)9-10/h4-5,10,12-13,19H,1-3,6-9,18H2,(H,20,22)/t10-,12-,13-/m0/s1
InChIKeyFPSXHINWHIWDNG-DRZSPHRISA-N
MW370.91 g/mol
LogP1.09
Rot. Bonds7

About (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126461660) has the molecular formula C16H23ClN4O2S and a molecular weight of 370.91 g/mol. Its IUPAC name is (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126461660
Molecular FormulaC16H23ClN4O2S
Molecular Weight370.91 g/mol
Exact Mass370.12
IUPAC Name(3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)s3)CN2C1=O
InChIInChI=1S/C16H23ClN4O2S/c17-14-5-4-11(24-14)8-19-10-7-13-15(22)20-12(3-1-2-6-18)16(23)21(13)9-10/h4-5,10,12-13,19H,1-3,6-9,18H2,(H,20,22)/t10-,12-,13-/m0/s1
InChIKeyFPSXHINWHIWDNG-DRZSPHRISA-N
XLogP1.09
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126461660) is (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)s3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is FPSXHINWHIWDNG-DRZSPHRISA-N. The full InChI is InChI=1S/C16H23ClN4O2S/c17-14-5-4-11(24-14)8-19-10-7-13-15(22)20-12(3-1-2-6-18)16(23)21(13)9-10/h4-5,10,12-13,19H,1-3,6-9,18H2,(H,20,22)/t10-,12-,13-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 370.91 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-(4-aminobutyl)-7-[(5-chlorothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126461660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).