(7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

C18H24N4O3 — CID 56852799

IUPAC(7S,9aR)-N-benzyl-6,9-dioxo-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCCC[C@H]1C(=O)N2CCN(C[C@@H]2C(=O)N1)C(=O)NCC3=CC=CC=C3
InChIInChI=1S/C18H24N4O3/c1-2-6-14-17(24)22-10-9-21(12-15(22)16(23)20-14)18(25)19-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,19,25)(H,20,23)/t14-,15+/m0/s1
InChIKeyKTNWYCBKMQGFSB-LSDHHAIUSA-N
MW344.40 g/mol
LogP0.80
Rot. Bonds4

About (7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

(7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 56852799) has the molecular formula C18H24N4O3 and a molecular weight of 344.40 g/mol. Its IUPAC name is (7S,9aR)-N-benzyl-6,9-dioxo-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID56852799
Molecular FormulaC18H24N4O3
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(7S,9aR)-N-benzyl-6,9-dioxo-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCCC[C@H]1C(=O)N2CCN(C[C@@H]2C(=O)N1)C(=O)NCC3=CC=CC=C3
InChIInChI=1S/C18H24N4O3/c1-2-6-14-17(24)22-10-9-21(12-15(22)16(23)20-14)18(25)19-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,19,25)(H,20,23)/t14-,15+/m0/s1
InChIKeyKTNWYCBKMQGFSB-LSDHHAIUSA-N
XLogP0.80
TPSA81.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity518

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide (CID 56852799) is (7S,9aR)-N-benzyl-6,9-dioxo-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide is CCC[C@H]1C(=O)N2CCN(C[C@@H]2C(=O)N1)C(=O)NCC3=CC=CC=C3.
What is the InChIKey of (7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is KTNWYCBKMQGFSB-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-2-6-14-17(24)22-10-9-21(12-15(22)16(23)20-14)18(25)19-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,19,25)(H,20,23)/t14-,15+/m0/s1.
What are the key properties of (7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide?
(7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 344.40 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-N-benzyl-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 56852799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).