(6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide

C30H35N5O4 — CID 118273080

IUPAC(6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide
SMILESC[C@H]1[C@@H]2N(C(=O)NCc3ccccc3)OCC(=O)N2[C@@H](CCCCN)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C30H35N5O4/c1-21-28-34(27(36)20-39-35(28)30(38)32-18-22-10-3-2-4-11-22)26(16-7-8-17-31)29(37)33(21)19-24-14-9-13-23-12-5-6-15-25(23)24/h2-6,9-15,21,26,28H,7-8,16-20,31H2,1H3,(H,32,38)/t21-,26-,28-/m0/s1
InChIKeyJCAYPWGCOAYTOR-PTJQVGQKSA-N
MW529.64 g/mol
LogP3.38
Rot. Bonds8

About (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide

(6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide (PubChem CID 118273080) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide
PubChem CID118273080
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name(6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide
SMILESC[C@H]1[C@@H]2N(C(=O)NCc3ccccc3)OCC(=O)N2[C@@H](CCCCN)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C30H35N5O4/c1-21-28-34(27(36)20-39-35(28)30(38)32-18-22-10-3-2-4-11-22)26(16-7-8-17-31)29(37)33(21)19-24-14-9-13-23-12-5-6-15-25(23)24/h2-6,9-15,21,26,28H,7-8,16-20,31H2,1H3,(H,32,38)/t21-,26-,28-/m0/s1
InChIKeyJCAYPWGCOAYTOR-PTJQVGQKSA-N
XLogP3.38
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide?
The IUPAC name of (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide (CID 118273080) is (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide.
What is the SMILES notation for (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide?
The canonical SMILES for (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide is C[C@H]1[C@@H]2N(C(=O)NCc3ccccc3)OCC(=O)N2[C@@H](CCCCN)C(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide?
The InChIKey is JCAYPWGCOAYTOR-PTJQVGQKSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-21-28-34(27(36)20-39-35(28)30(38)32-18-22-10-3-2-4-11-22)26(16-7-8-17-31)29(37)33(21)19-24-14-9-13-23-12-5-6-15-25(23)24/h2-6,9-15,21,26,28H,7-8,16-20,31H2,1H3,(H,32,38)/t21-,26-,28-/m0/s1.
What are the key properties of (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide?
(6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,9aS)-6-(4-aminobutyl)-N-benzyl-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide is sourced from PubChem (CID 118273080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).