3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

C29H40N2O3 — CID 18610676

About 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 18610676) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
• PubChem CID: 18610676
• Molecular Formula: C29H40N2O3
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.30
• IUPAC Name: 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
• SMILES: C=CCN1C[C@H](C(=O)OCCCC2CCOCC2)CC2c3cccc4c3c(cn4CCC)C[C@H]21
• InChI: InChI=1S/C29H40N2O3/c1-3-12-30-19-22-18-27-25(24-8-5-9-26(30)28(22)24)17-23(20-31(27)13-4-2)29(32)34-14-6-7-21-10-15-33-16-11-21/h4-5,8-9,19,21,23,25,27H,2-3,6-7,10-18,20H2,1H3/t23-,25?,27-/m1/s1
• InChIKey: MVJGCIJCOSGFCE-TXQBPDISSA-N
• XLogP: 5.32
• TPSA: 43.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

The IUPAC name of 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (CID 18610676) is 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

What is the SMILES notation for 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

The canonical SMILES for 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is C=CCN1C[C@H](C(=O)OCCCC2CCOCC2)CC2c3cccc4c3c(cn4CCC)C[C@H]21.

What is the InChIKey of 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

The InChIKey is MVJGCIJCOSGFCE-TXQBPDISSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-3-12-30-19-22-18-27-25(24-8-5-9-26(30)28(22)24)17-23(20-31(27)13-4-2)29(32)34-14-6-7-21-10-15-33-16-11-21/h4-5,8-9,19,21,23,25,27H,2-3,6-7,10-18,20H2,1H3/t23-,25?,27-/m1/s1.

What are the key properties of 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 464.65 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 18610676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).