[11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol

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

[11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol (PubChem CID 174177145) has the molecular formula C33H32ClN5O5 and a molecular weight of 614.10 g/mol. Its IUPAC name is [11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol.

Molecular Properties

Compound Name	[11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol
PubChem CID	174177145
Molecular Formula	C33H32ClN5O5
Molecular Weight	614.10 g/mol
Exact Mass	613.21
IUPAC Name	[11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol
SMILES	C#Cc1cccc2cc(O)cc(-c3cc4nc(OC(O)(O)C56CCCN5CCC6)nc5c4c(c3Cl)OCC3CNCCN53)c12
InChI	InChI=1S/C33H32ClN5O5/c1-2-19-6-3-7-20-14-22(40)15-23(26(19)20)24-16-25-27-29(28(24)34)43-18-21-17-35-10-13-39(21)30(27)37-31(36-25)44-33(41,42)32-8-4-11-38(32)12-5-9-32/h1,3,6-7,14-16,21,35,40-42H,4-5,8-13,17-18H2
InChIKey	FPOVCRVZRBCRPQ-UHFFFAOYSA-N
XLogP	3.61
TPSA	123.44 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	4
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol (CID 174177145) is [11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol.

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

The canonical SMILES for [11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol is C#Cc1cccc2cc(O)cc(-c3cc4nc(OC(O)(O)C56CCCN5CCC6)nc5c4c(c3Cl)OCC3CNCCN53)c12.

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

The InChIKey is FPOVCRVZRBCRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O5/c1-2-19-6-3-7-20-14-22(40)15-23(26(19)20)24-16-25-27-29(28(24)34)43-18-21-17-35-10-13-39(21)30(27)37-31(36-25)44-33(41,42)32-8-4-11-38(32)12-5-9-32/h1,3,6-7,14-16,21,35,40-42H,4-5,8-13,17-18H2.

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

[11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol has a molecular weight of 614.10 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [11-chloro-12-(8-ethynyl-3-hydroxynaphthalen-1-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanediol is sourced from PubChem (CID 174177145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).