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

C29H29ClN4O2 — CID 93153153

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

(4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 93153153) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is (4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

• Compound Name: (4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• PubChem CID: 93153153
• Molecular Formula: C29H29ClN4O2
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.20
• IUPAC Name: (4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[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(C)cc5)N=C4C)[C@H]3C2)cc1
• InChI: InChI=1S/C29H29ClN4O2/c1-19-4-8-24(9-5-19)34-28(35)29(20(2)31-34)17-21-6-7-22(30)16-26(21)33-15-14-32(18-27(29)33)23-10-12-25(36-3)13-11-23/h4-13,16,27H,14-15,17-18H2,1-3H3/t27-,29-/m1/s1
• InChIKey: UWUPDEOBNQWGSH-XRKRLSELSA-N
• XLogP: 5.32
• 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	501.03
LogP ≤ 5	5.32
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-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The IUPAC name of (4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 93153153) is (4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[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-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The canonical SMILES for (4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[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(C)cc5)N=C4C)[C@H]3C2)cc1.

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

The InChIKey is UWUPDEOBNQWGSH-XRKRLSELSA-N. The full InChI is InChI=1S/C29H29ClN4O2/c1-19-4-8-24(9-5-19)34-28(35)29(20(2)31-34)17-21-6-7-22(30)16-26(21)33-15-14-32(18-27(29)33)23-10-12-25(36-3)13-11-23/h4-13,16,27H,14-15,17-18H2,1-3H3/t27-,29-/m1/s1.

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

(4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 501.03 g/mol, XLogP of 5.32, 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-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 93153153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).