1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate

C47H54F2N4O11 — CID 154465646

IUPAC1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate
SMILESCOc1c(N2CCN(C(=O)OCOC(=O)CC(NC(=O)CCCOC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)ccn(C3CC3)c12
InChIInChI=1S/C47H54F2N4O11/c1-28-26-51(42-36(49)24-34-38(54)18-19-53(32-15-16-32)41(34)43(42)60-6)20-21-52(28)46(59)63-27-62-40(56)25-37(45(58)64-47(3,4)5)50-39(55)13-10-22-61-44(57)29(2)31-14-17-33(35(48)23-31)30-11-8-7-9-12-30/h7-9,11-12,14,17-19,23-24,28-29,32,37H,10,13,15-16,20-22,25-27H2,1-6H3,(H,50,55)
InChIKeyYGHAXXIMXITROD-UHFFFAOYSA-N
MW888.96 g/mol
LogP6.78
Rot. Bonds16

About 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate

1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate (PubChem CID 154465646) has the molecular formula C47H54F2N4O11 and a molecular weight of 888.96 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate
PubChem CID154465646
Molecular FormulaC47H54F2N4O11
Molecular Weight888.96 g/mol
Exact Mass888.38
IUPAC Name1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate
SMILESCOc1c(N2CCN(C(=O)OCOC(=O)CC(NC(=O)CCCOC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)ccn(C3CC3)c12
InChIInChI=1S/C47H54F2N4O11/c1-28-26-51(42-36(49)24-34-38(54)18-19-53(32-15-16-32)41(34)43(42)60-6)20-21-52(28)46(59)63-27-62-40(56)25-37(45(58)64-47(3,4)5)50-39(55)13-10-22-61-44(57)29(2)31-14-17-33(35(48)23-31)30-11-8-7-9-12-30/h7-9,11-12,14,17-19,23-24,28-29,32,37H,10,13,15-16,20-22,25-27H2,1-6H3,(H,50,55)
InChIKeyYGHAXXIMXITROD-UHFFFAOYSA-N
XLogP6.78
TPSA172.01 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.96
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate (CID 154465646) is 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate is COc1c(N2CCN(C(=O)OCOC(=O)CC(NC(=O)CCCOC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)ccn(C3CC3)c12.
What is the InChIKey of 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate?
The InChIKey is YGHAXXIMXITROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F2N4O11/c1-28-26-51(42-36(49)24-34-38(54)18-19-53(32-15-16-32)41(34)43(42)60-6)20-21-52(28)46(59)63-27-62-40(56)25-37(45(58)64-47(3,4)5)50-39(55)13-10-22-61-44(57)29(2)31-14-17-33(35(48)23-31)30-11-8-7-9-12-30/h7-9,11-12,14,17-19,23-24,28-29,32,37H,10,13,15-16,20-22,25-27H2,1-6H3,(H,50,55).
What are the key properties of 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate?
1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate has a molecular weight of 888.96 g/mol, XLogP of 6.78, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate is sourced from PubChem (CID 154465646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).