(4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

C28H27BrN4O2 — CID 100818378

About (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

(4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 100818378) has the molecular formula C28H27BrN4O2 and a molecular weight of 531.45 g/mol. Its IUPAC name is (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

• Compound Name: (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• PubChem CID: 100818378
• Molecular Formula: C28H27BrN4O2
• Molecular Weight: 531.45 g/mol
• Exact Mass: 530.13
• IUPAC Name: (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• SMILES: COc1ccc(N2CCN3c4ccc(Br)cc4C[C@@]4(C(=O)N(c5ccccc5)N=C4C)[C@@H]3C2)cc1
• InChI: InChI=1S/C28H27BrN4O2/c1-19-28(27(34)33(30-19)23-6-4-3-5-7-23)17-20-16-21(29)8-13-25(20)32-15-14-31(18-26(28)32)22-9-11-24(35-2)12-10-22/h3-13,16,26H,14-15,17-18H2,1-2H3/t26-,28-/m0/s1
• InChIKey: QKMRHQPUQRFXOZ-XCZPVHLTSA-N
• XLogP: 5.12
• TPSA: 48.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The IUPAC name of (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 100818378) is (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

What is the SMILES notation for (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The canonical SMILES for (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is COc1ccc(N2CCN3c4ccc(Br)cc4C[C@@]4(C(=O)N(c5ccccc5)N=C4C)[C@@H]3C2)cc1.

What is the InChIKey of (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The InChIKey is QKMRHQPUQRFXOZ-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H27BrN4O2/c1-19-28(27(34)33(30-19)23-6-4-3-5-7-23)17-20-16-21(29)8-13-25(20)32-15-14-31(18-26(28)32)22-9-11-24(35-2)12-10-22/h3-13,16,26H,14-15,17-18H2,1-2H3/t26-,28-/m0/s1.

What are the key properties of (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

(4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 531.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 100818378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).