[4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

C93H132F3N9O26P4S2 — CID 159731453

About [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

[4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 159731453) has the molecular formula C93H132F3N9O26P4S2 and a molecular weight of 2037.14 g/mol. Its IUPAC name is [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
• PubChem CID: 159731453
• Molecular Formula: C93H132F3N9O26P4S2
• Molecular Weight: 2037.14 g/mol
• Exact Mass: 2035.76
• IUPAC Name: [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
• SMILES: CCCOP(=O)(OCCC)C(CCCSC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H]4CCCN(C(=O)OC(C)(C)C)[C@@H]4C3)c(F)cc2c1=O)P(=O)(OCCC)OCCC.COc1c(N2C[C@@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)SCCCC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12
• InChI: InChI=1S/C42H66FN3O11P2S.C26H32FN3O6.C25H34FN3O9P2S/c1-9-20-53-58(50,54-21-10-2)35(59(51,55-22-11-3)56-23-12-4)16-14-24-60-40(48)32-27-46(30-17-18-30)36-31(38(32)47)25-33(43)37(39(36)52-8)44-26-29-15-13-19-45(34(29)28-44)41(49)57-42(5,6)7;1-26(2,3)36-25(34)29-9-5-6-14-11-28(13-19(14)29)21-18(27)10-16-20(23(21)35-4)30(15-7-8-15)12-17(22(16)31)24(32)33;1-38-24-21-16(10-18(26)22(24)28-11-14-4-2-8-27-19(14)13-28)23(30)17(12-29(21)15-6-7-15)25(31)41-9-3-5-20(39(32,33)34)40(35,36)37/h25,27,29-30,34-35H,9-24,26,28H2,1-8H3;10,12,14-15,19H,5-9,11,13H2,1-4H3,(H,32,33);10,12,14-15,19-20,27H,2-9,11,13H2,1H3,(H2,32,33,34)(H2,35,36,37)/t29-,34+;2*14-,19+/m000/s1
• InChIKey: NBHAWTWZKLQISI-OSAXWZOESA-N
• XLogP: 17.42
• TPSA: 432.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.14
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?

The IUPAC name of [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (CID 159731453) is [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.

What is the SMILES notation for [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?

The canonical SMILES for [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is CCCOP(=O)(OCCC)C(CCCSC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H]4CCCN(C(=O)OC(C)(C)C)[C@@H]4C3)c(F)cc2c1=O)P(=O)(OCCC)OCCC.COc1c(N2C[C@@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)SCCCC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12.

What is the InChIKey of [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?

The InChIKey is NBHAWTWZKLQISI-OSAXWZOESA-N. The full InChI is InChI=1S/C42H66FN3O11P2S.C26H32FN3O6.C25H34FN3O9P2S/c1-9-20-53-58(50,54-21-10-2)35(59(51,55-22-11-3)56-23-12-4)16-14-24-60-40(48)32-27-46(30-17-18-30)36-31(38(32)47)25-33(43)37(39(36)52-8)44-26-29-15-13-19-45(34(29)28-44)41(49)57-42(5,6)7;1-26(2,3)36-25(34)29-9-5-6-14-11-28(13-19(14)29)21-18(27)10-16-20(23(21)35-4)30(15-7-8-15)12-17(22(16)31)24(32)33;1-38-24-21-16(10-18(26)22(24)28-11-14-4-2-8-27-19(14)13-28)23(30)17(12-29(21)15-6-7-15)25(31)41-9-3-5-20(39(32,33)34)40(35,36)37/h25,27,29-30,34-35H,9-24,26,28H2,1-8H3;10,12,14-15,19H,5-9,11,13H2,1-4H3,(H,32,33);10,12,14-15,19-20,27H,2-9,11,13H2,1H3,(H2,32,33,34)(H2,35,36,37)/t29-,34+;2*14-,19+/m000/s1.

What are the key properties of [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?

[4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 2037.14 g/mol, XLogP of 17.42, 36 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 159731453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).