6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

C59H75FN8O10 — CID 166689215

About 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (PubChem CID 166689215) has the molecular formula C59H75FN8O10 and a molecular weight of 1075.29 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 166689215
• Molecular Formula: C59H75FN8O10
• Molecular Weight: 1075.29 g/mol
• Exact Mass: 1074.56
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• SMILES: C=CC(CC)C(/C=C(\C)c1nc2cc(F)c(C)c3c2c(c1CCC)C(NC(=C)COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)CC3)=C(\COC)C(C)=O
• InChI: InChI=1S/C59H75FN8O10/c1-9-18-43-57-47(23-22-42-38(6)46(60)29-48(56(42)57)67-58(43)36(4)27-44(41(10-2)11-3)45(34-77-8)39(7)69)65-37(5)33-78-35-64-52(72)31-63-59(76)49(28-40-19-14-12-15-20-40)66-53(73)32-62-51(71)30-61-50(70)21-16-13-17-26-68-54(74)24-25-55(68)75/h10,12,14-15,19-20,24-25,27,29,41,47,49,65H,2,5,9,11,13,16-18,21-23,26,28,30-35H2,1,3-4,6-8H3,(H,61,70)(H,62,71)(H,63,76)(H,64,72)(H,66,73)/b36-27+,45-44+
• InChIKey: KYYORDGNKZEDIF-HMTSXJLISA-N
• XLogP: 5.52
• TPSA: 243.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1075.29
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (CID 166689215) is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is C=CC(CC)C(/C=C(\C)c1nc2cc(F)c(C)c3c2c(c1CCC)C(NC(=C)COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)CC3)=C(\COC)C(C)=O.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The InChIKey is KYYORDGNKZEDIF-HMTSXJLISA-N. The full InChI is InChI=1S/C59H75FN8O10/c1-9-18-43-57-47(23-22-42-38(6)46(60)29-48(56(42)57)67-58(43)36(4)27-44(41(10-2)11-3)45(34-77-8)39(7)69)65-37(5)33-78-35-64-52(72)31-63-59(76)49(28-40-19-14-12-15-20-40)66-53(73)32-62-51(71)30-61-50(70)21-16-13-17-26-68-54(74)24-25-55(68)75/h10,12,14-15,19-20,24-25,27,29,41,47,49,65H,2,5,9,11,13,16-18,21-23,26,28,30-35H2,1,3-4,6-8H3,(H,61,70)(H,62,71)(H,63,76)(H,64,72)(H,66,73)/b36-27+,45-44+.

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 1075.29 g/mol, XLogP of 5.52, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[2-[[2-[(2E,4Z)-4-(1-ethylprop-2-enyl)-5-(methoxymethyl)-6-oxohepta-2,4-dien-2-yl]-8-fluoro-7-methyl-3-propyl-5,6-dihydro-4H-benzo[de]quinolin-4-yl]amino]prop-2-enoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 166689215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).