[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate

C46H53FN4O10 — CID 140930796

About [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate

[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 140930796) has the molecular formula C46H53FN4O10 and a molecular weight of 840.95 g/mol. Its IUPAC name is [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 140930796
• Molecular Formula: C46H53FN4O10
• Molecular Weight: 840.95 g/mol
• Exact Mass: 840.37
• IUPAC Name: [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate
• SMILES: C#CCCCC(=O)OCc1cnc(C)c(OC(=O)c2cn(C3CC3)c3c(OC)c(N4CC5CCCN(C(=O)OC(C)(C)C)C5C4)c(F)cc3c2=O)c1COC(=O)CCCC#C
• InChI: InChI=1S/C46H53FN4O10/c1-8-10-12-16-37(52)58-26-30-22-48-28(3)42(34(30)27-59-38(53)17-13-11-9-2)60-44(55)33-24-51(31-18-19-31)39-32(41(33)54)21-35(47)40(43(39)57-7)49-23-29-15-14-20-50(36(29)25-49)45(56)61-46(4,5)6/h1-2,21-22,24,29,31,36H,10-20,23,25-27H2,3-7H3
• InChIKey: MGZCRMLNJFQPFR-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 155.80 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.95
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate (CID 140930796) is [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate is C#CCCCC(=O)OCc1cnc(C)c(OC(=O)c2cn(C3CC3)c3c(OC)c(N4CC5CCCN(C(=O)OC(C)(C)C)C5C4)c(F)cc3c2=O)c1COC(=O)CCCC#C.

What is the InChIKey of [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is MGZCRMLNJFQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53FN4O10/c1-8-10-12-16-37(52)58-26-30-22-48-28(3)42(34(30)27-59-38(53)17-13-11-9-2)60-44(55)33-24-51(31-18-19-31)39-32(41(33)54)21-35(47)40(43(39)57-7)49-23-29-15-14-20-50(36(29)25-49)45(56)61-46(4,5)6/h1-2,21-22,24,29,31,36H,10-20,23,25-27H2,3-7H3.

What are the key properties of [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate?

[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 840.95 g/mol, XLogP of 6.94, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 140930796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).