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

C33H32ClN5O3 — CID 174177125

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

4-[11-chloro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 174177125) has the molecular formula C33H32ClN5O3 and a molecular weight of 582.10 g/mol. Its IUPAC name is 4-[11-chloro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[11-chloro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 174177125
• Molecular Formula: C33H32ClN5O3
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.22
• IUPAC Name: 4-[11-chloro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3cc4nc(OCC56CCCN5CCC6)nc5c4c(c3Cl)OCC3CNCCN53)c12
• InChI: InChI=1S/C33H32ClN5O3/c1-2-20-6-3-7-21-14-23(40)15-24(27(20)21)25-16-26-28-30(29(25)34)41-18-22-17-35-10-13-39(22)31(28)37-32(36-26)42-19-33-8-4-11-38(33)12-5-9-33/h1,3,6-7,14-16,22,35,40H,4-5,8-13,17-19H2
• InChIKey: VIXVVMZKVYPYMI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[11-chloro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynylnaphthalen-2-ol (CID 174177125) is 4-[11-chloro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynylnaphthalen-2-ol.

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

The canonical SMILES for 4-[11-chloro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3cc4nc(OCC56CCCN5CCC6)nc5c4c(c3Cl)OCC3CNCCN53)c12.

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

The InChIKey is VIXVVMZKVYPYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O3/c1-2-20-6-3-7-21-14-23(40)15-24(27(20)21)25-16-26-28-30(29(25)34)41-18-22-17-35-10-13-39(22)31(28)37-32(36-26)42-19-33-8-4-11-38(33)12-5-9-33/h1,3,6-7,14-16,22,35,40H,4-5,8-13,17-19H2.

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

4-[11-chloro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 582.10 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-chloro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 174177125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).