(4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

C28H26Cl2N4O2 — CID 93153159

About (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

(4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 93153159) has the molecular formula C28H26Cl2N4O2 and a molecular weight of 521.45 g/mol. Its IUPAC name is (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

• Compound Name: (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• PubChem CID: 93153159
• Molecular Formula: C28H26Cl2N4O2
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.14
• IUPAC Name: (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• SMILES: COc1ccc(N2CCN3c4cc(Cl)ccc4C[C@]4(C(=O)N(c5ccc(Cl)cc5)N=C4C)[C@H]3C2)cc1
• InChI: InChI=1S/C28H26Cl2N4O2/c1-18-28(27(35)34(31-18)23-7-5-20(29)6-8-23)16-19-3-4-21(30)15-25(19)33-14-13-32(17-26(28)33)22-9-11-24(36-2)12-10-22/h3-12,15,26H,13-14,16-17H2,1-2H3/t26-,28-/m1/s1
• InChIKey: VVPFBYDGSKZHTF-IXCJQBJRSA-N
• XLogP: 5.66
• TPSA: 48.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	5.66
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 (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The IUPAC name of (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 93153159) is (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

What is the SMILES notation for (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The canonical SMILES for (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is COc1ccc(N2CCN3c4cc(Cl)ccc4C[C@]4(C(=O)N(c5ccc(Cl)cc5)N=C4C)[C@H]3C2)cc1.

What is the InChIKey of (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The InChIKey is VVPFBYDGSKZHTF-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2/c1-18-28(27(35)34(31-18)23-7-5-20(29)6-8-23)16-19-3-4-21(30)15-25(19)33-14-13-32(17-26(28)33)22-9-11-24(36-2)12-10-22/h3-12,15,26H,13-14,16-17H2,1-2H3/t26-,28-/m1/s1.

What are the key properties of (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

(4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 521.45 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 93153159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).