(4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C28H28N4O3 — CID 99885019

About (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

(4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 99885019) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

• Compound Name: (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• PubChem CID: 99885019
• Molecular Formula: C28H28N4O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.22
• IUPAC Name: (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• SMILES: Cc1ccc(CN2C(=O)NC(=O)[C@@]3(Cc4cc5cc(C)ccc5nc4N4CCCC[C@H]43)C2=O)cc1
• InChI: InChI=1S/C28H28N4O3/c1-17-6-9-19(10-7-17)16-32-26(34)28(25(33)30-27(32)35)15-21-14-20-13-18(2)8-11-22(20)29-24(21)31-12-4-3-5-23(28)31/h6-11,13-14,23H,3-5,12,15-16H2,1-2H3,(H,30,33,35)/t23-,28-/m0/s1
• InChIKey: YZLAAQMHYIUORF-FIPFOOKPSA-N
• XLogP: 4.03
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The IUPAC name of (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 99885019) is (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

What is the SMILES notation for (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The canonical SMILES for (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is Cc1ccc(CN2C(=O)NC(=O)[C@@]3(Cc4cc5cc(C)ccc5nc4N4CCCC[C@H]43)C2=O)cc1.

What is the InChIKey of (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The InChIKey is YZLAAQMHYIUORF-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-17-6-9-19(10-7-17)16-32-26(34)28(25(33)30-27(32)35)15-21-14-20-13-18(2)8-11-22(20)29-24(21)31-12-4-3-5-23(28)31/h6-11,13-14,23H,3-5,12,15-16H2,1-2H3,(H,30,33,35)/t23-,28-/m0/s1.

What are the key properties of (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

(4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 468.56 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 99885019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).