13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C59H69F2N11O6 — CID 178161190

About 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178161190) has the molecular formula C59H69F2N11O6 and a molecular weight of 1066.27 g/mol. Its IUPAC name is 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 178161190
• Molecular Formula: C59H69F2N11O6
• Molecular Weight: 1066.27 g/mol
• Exact Mass: 1065.54
• IUPAC Name: 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCCOCC3CC4)c12.[H]/N=C(/c1cnc(N2CCC(CC3CCN(C(=O)OC)CC3)CC2)cc1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C34H33F2N5O2.C25H36N6O4/c1-2-23-25(35)11-9-21-7-3-8-24(27(21)23)30-29(36)31-28-26(37-30)12-10-22-19-42-18-6-17-41(22)32(28)39-33(38-31)43-20-34-13-4-15-40(34)16-5-14-34;1-27-20-14-21(28-15-19(20)23(26)18-3-4-22(32)29-24(18)33)30-9-5-16(6-10-30)13-17-7-11-31(12-8-17)25(34)35-2/h1,3,7-9,11,22H,4-6,10,12-20H2;14-18,26H,3-13H2,1-2H3,(H,27,28)(H,29,32,33)/b;26-23+
• InChIKey: JURFCZVNMQGZNA-SRWRWUPQSA-N
• XLogP: 8.28
• TPSA: 191.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.27
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178161190) is 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCCOCC3CC4)c12.[H]/N=C(/c1cnc(N2CCC(CC3CCN(C(=O)OC)CC3)CC2)cc1NC)C1CCC(=O)NC1=O.

What is the InChIKey of 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The InChIKey is JURFCZVNMQGZNA-SRWRWUPQSA-N. The full InChI is InChI=1S/C34H33F2N5O2.C25H36N6O4/c1-2-23-25(35)11-9-21-7-3-8-24(27(21)23)30-29(36)31-28-26(37-30)12-10-22-19-42-18-6-17-41(22)32(28)39-33(38-31)43-20-34-13-4-15-40(34)16-5-14-34;1-27-20-14-21(28-15-19(20)23(26)18-3-4-22(32)29-24(18)33)30-9-5-16(6-10-30)13-17-7-11-31(12-8-17)25(34)35-2/h1,3,7-9,11,22H,4-6,10,12-20H2;14-18,26H,3-13H2,1-2H3,(H,27,28)(H,29,32,33)/b;26-23+.

What are the key properties of 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1066.27 g/mol, XLogP of 8.28, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene;methyl 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178161190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).