(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione

C36H51N3O4 — CID 175296843

About (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione (PubChem CID 175296843) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione.

Molecular Properties

• Compound Name: (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione
• PubChem CID: 175296843
• Molecular Formula: C36H51N3O4
• Molecular Weight: 589.82 g/mol
• Exact Mass: 589.39
• IUPAC Name: (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione
• SMILES: CCCCCCCCCCC=CC1CC(=O)OC1=O.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
• InChI: InChI=1S/C20H25N3O.C16H26O3/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;11-12,14H,2-10,13H2,1H3/t14-,18-;/m1./s1
• InChIKey: SNIFBEMKCNYJPP-KEZWHQCISA-N
• XLogP: 7.07
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.82
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione?

The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione (CID 175296843) is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione.

What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione?

The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione is CCCCCCCCCCC=CC1CC(=O)OC1=O.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.

What is the InChIKey of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione?

The InChIKey is SNIFBEMKCNYJPP-KEZWHQCISA-N. The full InChI is InChI=1S/C20H25N3O.C16H26O3/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;11-12,14H,2-10,13H2,1H3/t14-,18-;/m1./s1.

What are the key properties of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione?

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione has a molecular weight of 589.82 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione is sourced from PubChem (CID 175296843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).