(6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline

C34H38N4 — CID 70116896

About (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline

(6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline (PubChem CID 70116896) has the molecular formula C34H38N4 and a molecular weight of 502.71 g/mol. Its IUPAC name is (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline.

Molecular Properties

• Compound Name: (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline
• PubChem CID: 70116896
• Molecular Formula: C34H38N4
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.31
• IUPAC Name: (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline
• SMILES: CN1C[C@H](CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C=C2c3cccc4c3c(cn4C)C[C@H]21
• InChI: InChI=1S/C34H38N4/c1-35-22-25(20-30-29-14-9-15-31-33(29)28(21-32(30)35)24-36(31)2)23-37-16-18-38(19-17-37)34(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-15,20,24-25,32,34H,16-19,21-23H2,1-2H3/t25-,32-/m1/s1
• InChIKey: JOCPUFWCYVVITJ-NLGDKJDOSA-N
• XLogP: 5.46
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline?

The IUPAC name of (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline (CID 70116896) is (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline.

What is the SMILES notation for (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline?

The canonical SMILES for (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline is CN1C[C@H](CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C=C2c3cccc4c3c(cn4C)C[C@H]21.

What is the InChIKey of (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline?

The InChIKey is JOCPUFWCYVVITJ-NLGDKJDOSA-N. The full InChI is InChI=1S/C34H38N4/c1-35-22-25(20-30-29-14-9-15-31-33(29)28(21-32(30)35)24-36(31)2)23-37-16-18-38(19-17-37)34(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-15,20,24-25,32,34H,16-19,21-23H2,1-2H3/t25-,32-/m1/s1.

What are the key properties of (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline?

(6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline has a molecular weight of 502.71 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline is sourced from PubChem (CID 70116896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).