5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

C34H37N7O3 — CID 174177531

About 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (PubChem CID 174177531) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
• PubChem CID: 174177531
• Molecular Formula: C34H37N7O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5n3)N3CCNC(CCC)C3CO4)c12
• InChI: InChI=1S/C34H37N7O3/c1-3-8-25-26-19-43-32-28-30(36-29(37-32)24-18-23(42)17-22-10-5-9-21(4-2)27(22)24)38-33(39-31(28)41(26)16-13-35-25)44-20-34-11-6-14-40(34)15-7-12-34/h2,5,9-10,17-18,25-26,35,42H,3,6-8,11-16,19-20H2,1H3
• InChIKey: SWALCKFMADGPBN-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 108.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (CID 174177531) is 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5n3)N3CCNC(CCC)C3CO4)c12.

What is the InChIKey of 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The InChIKey is SWALCKFMADGPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-3-8-25-26-19-43-32-28-30(36-29(37-32)24-18-23(42)17-22-10-5-9-21(4-2)27(22)24)38-33(39-31(28)41(26)16-13-35-25)44-20-34-11-6-14-40(34)15-7-12-34/h2,5,9-10,17-18,25-26,35,42H,3,6-8,11-16,19-20H2,1H3.

What are the key properties of 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol has a molecular weight of 591.72 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-4-[16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propyl-9-oxa-2,5,11,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 174177531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).