1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C26H30N6O6 — CID 4975467

About 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4975467) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 4975467
• Molecular Formula: C26H30N6O6
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: CCCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CN(C)CCN32)C1=O
• InChI: InChI=1S/C26H30N6O6/c1-5-8-32-21(34)17(20(33)27-24(32)37)12-15-6-7-18-16(11-15)13-26(19-14-28(2)9-10-31(18)19)22(35)29(3)25(38)30(4)23(26)36/h6-7,11-12,19H,5,8-10,13-14H2,1-4H3,(H,27,33,37)
• InChIKey: ASSLEEJVAOWINN-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 130.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4975467) is 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CN(C)CCN32)C1=O.

What is the InChIKey of 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is ASSLEEJVAOWINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-5-8-32-21(34)17(20(33)27-24(32)37)12-15-6-7-18-16(11-15)13-26(19-14-28(2)9-10-31(18)19)22(35)29(3)25(38)30(4)23(26)36/h6-7,11-12,19H,5,8-10,13-14H2,1-4H3,(H,27,33,37).

What are the key properties of 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 522.56 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 4975467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).