butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

C29H40N2O6 — CID 67833283

About butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 67833283) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
• PubChem CID: 67833283
• Molecular Formula: C29H40N2O6
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.29
• IUPAC Name: butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
• SMILES: CCN1C[C@H](C(=O)OC2CCCCC2)C[C@@H]2c3cccc4c3c(cn4CC)C[C@H]21.O=C(O)CCC(=O)O
• InChI: InChI=1S/C25H34N2O2.C4H6O4/c1-3-26-15-17-14-23-21(20-11-8-12-22(26)24(17)20)13-18(16-27(23)4-2)25(28)29-19-9-6-5-7-10-19;5-3(6)1-2-4(7)8/h8,11-12,15,18-19,21,23H,3-7,9-10,13-14,16H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t18-,21-,23-;/m1./s1
• InChIKey: DFKUWVCUCHNYLZ-JKJTVVSPSA-N
• XLogP: 4.82
• TPSA: 109.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

The IUPAC name of butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (CID 67833283) is butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

What is the SMILES notation for butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

The canonical SMILES for butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is CCN1C[C@H](C(=O)OC2CCCCC2)C[C@@H]2c3cccc4c3c(cn4CC)C[C@H]21.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

The InChIKey is DFKUWVCUCHNYLZ-JKJTVVSPSA-N. The full InChI is InChI=1S/C25H34N2O2.C4H6O4/c1-3-26-15-17-14-23-21(20-11-8-12-22(26)24(17)20)13-18(16-27(23)4-2)25(28)29-19-9-6-5-7-10-19;5-3(6)1-2-4(7)8/h8,11-12,15,18-19,21,23H,3-7,9-10,13-14,16H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t18-,21-,23-;/m1./s1.

What are the key properties of butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 67833283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).