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

C19H28N4O2 — CID 56852777

IUPAC(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccccc1CN[C@H]1C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N2C1
InChIInChI=1S/C19H28N4O2/c1-13-6-2-3-7-14(13)11-21-15-10-17-18(24)22-16(8-4-5-9-20)19(25)23(17)12-15/h2-3,6-7,15-17,21H,4-5,8-12,20H2,1H3,(H,22,24)/t15-,16-,17-/m0/s1
InChIKeyBTDAZLDNHAQDDL-ULQDDVLXSA-N
MW344.46 g/mol
LogP0.68
Rot. Bonds7

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

(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56852777) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)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-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56852777
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccccc1CN[C@H]1C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N2C1
InChIInChI=1S/C19H28N4O2/c1-13-6-2-3-7-14(13)11-21-15-10-17-18(24)22-16(8-4-5-9-20)19(25)23(17)12-15/h2-3,6-7,15-17,21H,4-5,8-12,20H2,1H3,(H,22,24)/t15-,16-,17-/m0/s1
InChIKeyBTDAZLDNHAQDDL-ULQDDVLXSA-N
XLogP0.68
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)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-[(2-methylphenyl)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-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56852777) is (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)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-[(2-methylphenyl)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-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is Cc1ccccc1CN[C@H]1C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N2C1.
What is the InChIKey of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is BTDAZLDNHAQDDL-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-6-2-3-7-14(13)11-21-15-10-17-18(24)22-16(8-4-5-9-20)19(25)23(17)12-15/h2-3,6-7,15-17,21H,4-5,8-12,20H2,1H3,(H,22,24)/t15-,16-,17-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 344.46 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56852777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).