9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate

C80H82F2N8O15P2 — CID 90976273

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(CCCNC)Oc1ccccc1.O=C(O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C33H34FN4O7P.C32H23FN2O4.C15H25N2O4P/c1-3-44-33(42)21(2)37-46(43,45-24-9-5-4-6-10-24)18-8-17-36-31(40)27-25-11-7-16-35-29(25)30(39)28-26(27)20-38(32(28)41)19-22-12-14-23(34)15-13-22;33-23-15-13-20(14-16-23)18-35-19-25-26(32(37)38)24-12-7-17-34-28(24)30(27(25)31(35)36)39-29(21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-4-20-15(18)13(2)17-22(19,12-8-11-16-3)21-14-9-6-5-7-10-14/h4-7,9-16,21,39H,3,8,17-20H2,1-2H3,(H,36,40)(H,37,43);1-17,29H,18-19H2,(H,37,38);5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,17,19)/t21-,46?;;13-,22?/m0.0/s1
InChIKeyVYABGRALUWGHCZ-JYJHWLMPSA-N
MW1495.52 g/mol
LogP13.97
Rot. Bonds30

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 90976273) has the molecular formula C80H82F2N8O15P2 and a molecular weight of 1495.52 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate
PubChem CID90976273
Molecular FormulaC80H82F2N8O15P2
Molecular Weight1495.52 g/mol
Exact Mass1494.53
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(CCCNC)Oc1ccccc1.O=C(O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C33H34FN4O7P.C32H23FN2O4.C15H25N2O4P/c1-3-44-33(42)21(2)37-46(43,45-24-9-5-4-6-10-24)18-8-17-36-31(40)27-25-11-7-16-35-29(25)30(39)28-26(27)20-38(32(28)41)19-22-12-14-23(34)15-13-22;33-23-15-13-20(14-16-23)18-35-19-25-26(32(37)38)24-12-7-17-34-28(24)30(27(25)31(35)36)39-29(21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-4-20-15(18)13(2)17-22(19,12-8-11-16-3)21-14-9-6-5-7-10-14/h4-7,9-16,21,39H,3,8,17-20H2,1-2H3,(H,36,40)(H,37,43);1-17,29H,18-19H2,(H,37,38);5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,17,19)/t21-,46?;;13-,22?/m0.0/s1
InChIKeyVYABGRALUWGHCZ-JYJHWLMPSA-N
XLogP13.97
TPSA303.55 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001495.52
LogP ≤ 513.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate
CID 59688037
ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 58652691
9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid
CID 159826261
propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate
CID 143148971
methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
CID 159999123
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate
CID 159696220
9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652922
ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 59688038
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652689
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
CID 159961673
ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane
CID 143400731
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
CID 160786243

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate (CID 90976273) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(CCCNC)Oc1ccccc1.O=C(O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is VYABGRALUWGHCZ-JYJHWLMPSA-N. The full InChI is InChI=1S/C33H34FN4O7P.C32H23FN2O4.C15H25N2O4P/c1-3-44-33(42)21(2)37-46(43,45-24-9-5-4-6-10-24)18-8-17-36-31(40)27-25-11-7-16-35-29(25)30(39)28-26(27)20-38(32(28)41)19-22-12-14-23(34)15-13-22;33-23-15-13-20(14-16-23)18-35-19-25-26(32(37)38)24-12-7-17-34-28(24)30(27(25)31(35)36)39-29(21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-4-20-15(18)13(2)17-22(19,12-8-11-16-3)21-14-9-6-5-7-10-14/h4-7,9-16,21,39H,3,8,17-20H2,1-2H3,(H,36,40)(H,37,43);1-17,29H,18-19H2,(H,37,38);5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,17,19)/t21-,46?;;13-,22?/m0.0/s1.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1495.52 g/mol, XLogP of 13.97, 30 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90976273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).