3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

C30H38N4O2 — CID 57115434

About 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 57115434) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

Molecular Properties

• Compound Name: 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
• PubChem CID: 57115434
• Molecular Formula: C30H38N4O2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.30
• IUPAC Name: 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
• SMILES: C=CCN1CCC[C@@H]2c3cccc4c3c(c(COCc3ccccc3)n4NC(=O)N(CC)CC)C[C@H]21
• InChI: InChI=1S/C30H38N4O2/c1-4-17-33-18-11-15-23-24-14-10-16-26-29(24)25(19-27(23)33)28(21-36-20-22-12-8-7-9-13-22)34(26)31-30(35)32(5-2)6-3/h4,7-10,12-14,16,23,27H,1,5-6,11,15,17-21H2,2-3H3,(H,31,35)/t23-,27-/m1/s1
• InChIKey: WSTCPWUAOHMOHO-YIXXDRMTSA-N
• XLogP: 5.65
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?

The IUPAC name of 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (CID 57115434) is 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

What is the SMILES notation for 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?

The canonical SMILES for 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is C=CCN1CCC[C@@H]2c3cccc4c3c(c(COCc3ccccc3)n4NC(=O)N(CC)CC)C[C@H]21.

What is the InChIKey of 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?

The InChIKey is WSTCPWUAOHMOHO-YIXXDRMTSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-4-17-33-18-11-15-23-24-14-10-16-26-29(24)25(19-27(23)33)28(21-36-20-22-12-8-7-9-13-22)34(26)31-30(35)32(5-2)6-3/h4,7-10,12-14,16,23,27H,1,5-6,11,15,17-21H2,2-3H3,(H,31,35)/t23-,27-/m1/s1.

What are the key properties of 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?

3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 486.66 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 57115434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).