benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid

C33H42N6O11P2 — CID 175155417

About benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid

benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid (PubChem CID 175155417) has the molecular formula C33H42N6O11P2 and a molecular weight of 760.68 g/mol. Its IUPAC name is benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid.

Molecular Properties

• Compound Name: benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid
• PubChem CID: 175155417
• Molecular Formula: C33H42N6O11P2
• Molecular Weight: 760.68 g/mol
• Exact Mass: 760.24
• IUPAC Name: benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid
• SMILES: C[C@H]1C2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](C)C(=O)N1Cc1cccc2cccnc12.O=P(O)(O)O.O=P(O)(O)O.c1ccccc1
• InChI: InChI=1S/C27H30N6O3.C6H6.2H3O4P/c1-18-25-32(23(34)17-30(3)33(25)27(36)29-15-20-9-5-4-6-10-20)19(2)26(35)31(18)16-22-12-7-11-21-13-8-14-28-24(21)22;1-2-4-6-5-3-1;2*1-5(2,3)4/h4-14,18-19,25H,15-17H2,1-3H3,(H,29,36);1-6H;2*(H3,1,2,3,4)/t18-,19-,25?;;;/m0.../s1
• InChIKey: INXYKMAVGQAKKA-YOOPOUJCSA-N
• XLogP: 2.41
• TPSA: 244.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.68
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid?

The IUPAC name of benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid (CID 175155417) is benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid.

What is the SMILES notation for benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid?

The canonical SMILES for benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid is C[C@H]1C2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](C)C(=O)N1Cc1cccc2cccnc12.O=P(O)(O)O.O=P(O)(O)O.c1ccccc1.

What is the InChIKey of benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid?

The InChIKey is INXYKMAVGQAKKA-YOOPOUJCSA-N. The full InChI is InChI=1S/C27H30N6O3.C6H6.2H3O4P/c1-18-25-32(23(34)17-30(3)33(25)27(36)29-15-20-9-5-4-6-10-20)19(2)26(35)31(18)16-22-12-7-11-21-13-8-14-28-24(21)22;1-2-4-6-5-3-1;2*1-5(2,3)4/h4-14,18-19,25H,15-17H2,1-3H3,(H,29,36);1-6H;2*(H3,1,2,3,4)/t18-,19-,25?;;;/m0.../s1.

What are the key properties of benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid?

benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid has a molecular weight of 760.68 g/mol, XLogP of 2.41, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid is sourced from PubChem (CID 175155417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).