1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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

C37H44FN3O9 — CID 140930743

About 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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

1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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 140930743) has the molecular formula C37H44FN3O9 and a molecular weight of 693.77 g/mol. Its IUPAC name is 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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: 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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: 140930743
• Molecular Formula: C37H44FN3O9
• Molecular Weight: 693.77 g/mol
• Exact Mass: 693.31
• IUPAC Name: 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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#CCC(CC#C)COC(=O)OC(C)OC(=O)c1cn(C2CC2)c2c(OC)c(N3CC4CCCN(C(=O)OC(C)(C)C)C4C3)c(F)cc2c1=O
• InChI: InChI=1S/C37H44FN3O9/c1-8-11-23(12-9-2)21-47-36(45)49-22(3)48-34(43)27-19-41(25-14-15-25)30-26(32(27)42)17-28(38)31(33(30)46-7)39-18-24-13-10-16-40(29(24)20-39)35(44)50-37(4,5)6/h1-2,17,19,22-25,29H,10-16,18,20-21H2,3-7H3
• InChIKey: RVJZHZNPNRTRGH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 125.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.77
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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 140930743) is 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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#CCC(CC#C)COC(=O)OC(C)OC(=O)c1cn(C2CC2)c2c(OC)c(N3CC4CCCN(C(=O)OC(C)(C)C)C4C3)c(F)cc2c1=O.

What is the InChIKey of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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 RVJZHZNPNRTRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN3O9/c1-8-11-23(12-9-2)21-47-36(45)49-22(3)48-34(43)27-19-41(25-14-15-25)30-26(32(27)42)17-28(38)31(33(30)46-7)39-18-24-13-10-16-40(29(24)20-39)35(44)50-37(4,5)6/h1-2,17,19,22-25,29H,10-16,18,20-21H2,3-7H3.

What are the key properties of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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?

1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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 693.77 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 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 140930743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).