(6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C33H32N6O4 — CID 89386928

IUPAC(6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=CNc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@@H]3N(C(=O)NCc4ccccc4)NCC(=O)N32)cc1
InChIInChI=1S/C33H32N6O4/c40-22-35-27-15-13-23(14-16-27)17-29-32(42)37(20-26-11-6-10-25-9-4-5-12-28(25)26)21-30-38(29)31(41)19-36-39(30)33(43)34-18-24-7-2-1-3-8-24/h1-16,22,29-30,36H,17-21H2,(H,34,43)(H,35,40)/t29-,30-/m0/s1
InChIKeyLRCHVHQTIDENKD-KYJUHHDHSA-N
MW576.66 g/mol
LogP3.25
Rot. Bonds8

About (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 89386928) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID89386928
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name(6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=CNc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@@H]3N(C(=O)NCc4ccccc4)NCC(=O)N32)cc1
InChIInChI=1S/C33H32N6O4/c40-22-35-27-15-13-23(14-16-27)17-29-32(42)37(20-26-11-6-10-25-9-4-5-12-28(25)26)21-30-38(29)31(41)19-36-39(30)33(43)34-18-24-7-2-1-3-8-24/h1-16,22,29-30,36H,17-21H2,(H,34,43)(H,35,40)/t29-,30-/m0/s1
InChIKeyLRCHVHQTIDENKD-KYJUHHDHSA-N
XLogP3.25
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 89386928) is (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is O=CNc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@@H]3N(C(=O)NCc4ccccc4)NCC(=O)N32)cc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is LRCHVHQTIDENKD-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H32N6O4/c40-22-35-27-15-13-23(14-16-27)17-29-32(42)37(20-26-11-6-10-25-9-4-5-12-28(25)26)21-30-38(29)31(41)19-36-39(30)33(43)34-18-24-7-2-1-3-8-24/h1-16,22,29-30,36H,17-21H2,(H,34,43)(H,35,40)/t29-,30-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 89386928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).