1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid

C44H46FN3O13S — CID 78427012

IUPAC1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid
SMILESCOc1c(N2CC3CCCN(C(=O)OCOC(=O)CCC(=O)OCCCOC(=O)C(C)c4ccc(C(=O)c5cccs5)cc4)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C44H46FN3O13S/c1-25(26-8-10-27(11-9-26)39(51)34-7-4-19-62-34)43(55)59-18-5-17-58-35(49)14-15-36(50)60-24-61-44(56)47-16-3-6-28-21-46(23-33(28)47)38-32(45)20-30-37(41(38)57-2)48(29-12-13-29)22-31(40(30)52)42(53)54/h4,7-11,19-20,22,25,28-29,33H,3,5-6,12-18,21,23-24H2,1-2H3,(H,53,54)
InChIKeyXBUHJTSDQNVHEX-UHFFFAOYSA-N
MW875.92 g/mol
LogP6.07
Rot. Bonds17

About 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid (PubChem CID 78427012) has the molecular formula C44H46FN3O13S and a molecular weight of 875.92 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid
PubChem CID78427012
Molecular FormulaC44H46FN3O13S
Molecular Weight875.92 g/mol
Exact Mass875.27
IUPAC Name1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid
SMILESCOc1c(N2CC3CCCN(C(=O)OCOC(=O)CCC(=O)OCCCOC(=O)C(C)c4ccc(C(=O)c5cccs5)cc4)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C44H46FN3O13S/c1-25(26-8-10-27(11-9-26)39(51)34-7-4-19-62-34)43(55)59-18-5-17-58-35(49)14-15-36(50)60-24-61-44(56)47-16-3-6-28-21-46(23-33(28)47)38-32(45)20-30-37(41(38)57-2)48(29-12-13-29)22-31(40(30)52)42(53)54/h4,7-11,19-20,22,25,28-29,33H,3,5-6,12-18,21,23-24H2,1-2H3,(H,53,54)
InChIKeyXBUHJTSDQNVHEX-UHFFFAOYSA-N
XLogP6.07
TPSA197.28 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.92
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid (CID 78427012) is 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid is COc1c(N2CC3CCCN(C(=O)OCOC(=O)CCC(=O)OCCCOC(=O)C(C)c4ccc(C(=O)c5cccs5)cc4)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid?
The InChIKey is XBUHJTSDQNVHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46FN3O13S/c1-25(26-8-10-27(11-9-26)39(51)34-7-4-19-62-34)43(55)59-18-5-17-58-35(49)14-15-36(50)60-24-61-44(56)47-16-3-6-28-21-46(23-33(28)47)38-32(45)20-30-37(41(38)57-2)48(29-12-13-29)22-31(40(30)52)42(53)54/h4,7-11,19-20,22,25,28-29,33H,3,5-6,12-18,21,23-24H2,1-2H3,(H,53,54).
What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid has a molecular weight of 875.92 g/mol, XLogP of 6.07, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 78427012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).