[2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

About [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

[2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 159715339) has the molecular formula C31H26N4O4S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

Compound Name	[2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
PubChem CID	159715339
Molecular Formula	C31H26N4O4S2
Molecular Weight	582.71 g/mol
Exact Mass	582.14
IUPAC Name	[2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILES	CCCCCCn1c2ccsc2c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc21
InChI	InChI=1S/C31H26N4O4S2/c1-2-3-4-5-11-35-27-8-12-40-30(27)31-28(35)17-29(41-31)20-6-9-32-23(13-20)25-15-22(39-19-37)16-26(34-25)24-14-21(38-18-36)7-10-33-24/h6-10,12-19H,2-5,11H2,1H3
InChIKey	RESQPCJERFRARZ-UHFFFAOYSA-N
XLogP	7.75
TPSA	96.20 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The IUPAC name of [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 159715339) is [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

What is the SMILES notation for [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The canonical SMILES for [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is CCCCCCn1c2ccsc2c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc21.

What is the InChIKey of [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The InChIKey is RESQPCJERFRARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S2/c1-2-3-4-5-11-35-27-8-12-40-30(27)31-28(35)17-29(41-31)20-6-9-32-23(13-20)25-15-22(39-19-37)16-26(34-25)24-14-21(38-18-36)7-10-33-24/h6-10,12-19H,2-5,11H2,1H3.

What are the key properties of [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

[2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 582.71 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 159715339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).