7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

C33H39N5O4S — CID 163299822

About 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 163299822) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

• Compound Name: 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• PubChem CID: 163299822
• Molecular Formula: C33H39N5O4S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.27
• IUPAC Name: 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• SMILES: C#Cc1cccc(C(c2ccc(N=C=S)cc2)N2CCOCCOCCN(Cc3ccccn3)CCOCCOCC2)n1
• InChI: InChI=1S/C33H39N5O4S/c1-2-29-7-5-8-32(36-29)33(28-9-11-30(12-10-28)35-27-43)38-16-20-41-24-22-39-18-14-37(26-31-6-3-4-13-34-31)15-19-40-23-25-42-21-17-38/h1,3-13,33H,14-26H2
• InChIKey: UXRRWWBBZMVWCZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 81.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?

The IUPAC name of 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 163299822) is 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

What is the SMILES notation for 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?

The canonical SMILES for 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is C#Cc1cccc(C(c2ccc(N=C=S)cc2)N2CCOCCOCCN(Cc3ccccn3)CCOCCOCC2)n1.

What is the InChIKey of 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?

The InChIKey is UXRRWWBBZMVWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-2-29-7-5-8-32(36-29)33(28-9-11-30(12-10-28)35-27-43)38-16-20-41-24-22-39-18-14-37(26-31-6-3-4-13-34-31)15-19-40-23-25-42-21-17-38/h1,3-13,33H,14-26H2.

What are the key properties of 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?

7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 601.77 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(6-ethynyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-16-(pyridin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 163299822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).