[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C37H39N3O7 — CID 71953695

About [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 71953695) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 71953695
• Molecular Formula: C37H39N3O7
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.28
• IUPAC Name: [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(OC)cc1)CC2
• InChI: InChI=1S/C37H39N3O7/c1-4-45-32-22-31(40-16-18-44-19-17-40)33(46-5-2)21-30(32)38-34(41)23-47-37(42)35-27-8-6-7-9-29(27)39-36-25(12-15-28(35)36)20-24-10-13-26(43-3)14-11-24/h6-11,13-14,20-22H,4-5,12,15-19,23H2,1-3H3,(H,38,41)
• InChIKey: HRMQKODBXGTXPZ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 71953695) is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(OC)cc1)CC2.

What is the InChIKey of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is HRMQKODBXGTXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O7/c1-4-45-32-22-31(40-16-18-44-19-17-40)33(46-5-2)21-30(32)38-34(41)23-47-37(42)35-27-8-6-7-9-29(27)39-36-25(12-15-28(35)36)20-24-10-13-26(43-3)14-11-24/h6-11,13-14,20-22H,4-5,12,15-19,23H2,1-3H3,(H,38,41).

What are the key properties of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 637.73 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 71953695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).