3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide

C28H42IN5O2 — CID 88506800

About 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide

3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide (PubChem CID 88506800) has the molecular formula C28H42IN5O2 and a molecular weight of 607.58 g/mol. Its IUPAC name is 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide.

Molecular Properties

• Compound Name: 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide
• PubChem CID: 88506800
• Molecular Formula: C28H42IN5O2
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.24
• IUPAC Name: 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide
• SMILES: C=CCN1CC(NC(=O)N(CC)CC)C[C@@H]2c3cccc4[nH]c(C[N+]5(C)CCOCC5)c(c34)C[C@H]21.[I-]
• InChI: InChI=1S/C28H41N5O2.HI/c1-5-11-32-18-20(29-28(34)31(6-2)7-3)16-22-21-9-8-10-24-27(21)23(17-26(22)32)25(30-24)19-33(4)12-14-35-15-13-33;/h5,8-10,20,22,26,30H,1,6-7,11-19H2,2-4H3;1H/t20?,22-,26-;/m1./s1
• InChIKey: PFXMSDIMNINRDN-LKHYBSONSA-N
• XLogP: 0.47
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide?

The IUPAC name of 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide (CID 88506800) is 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide.

What is the SMILES notation for 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide?

The canonical SMILES for 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide is C=CCN1CC(NC(=O)N(CC)CC)C[C@@H]2c3cccc4[nH]c(C[N+]5(C)CCOCC5)c(c34)C[C@H]21.[I-].

What is the InChIKey of 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide?

The InChIKey is PFXMSDIMNINRDN-LKHYBSONSA-N. The full InChI is InChI=1S/C28H41N5O2.HI/c1-5-11-32-18-20(29-28(34)31(6-2)7-3)16-22-21-9-8-10-24-27(21)23(17-26(22)32)25(30-24)19-33(4)12-14-35-15-13-33;/h5,8-10,20,22,26,30H,1,6-7,11-19H2,2-4H3;1H/t20?,22-,26-;/m1./s1.

What are the key properties of 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide?

3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide has a molecular weight of 607.58 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide is sourced from PubChem (CID 88506800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).