8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C16H19N3OS — CID 15485875

IUPAC8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCCCN3CCCC3)nc3ccsc3n2c1
InChIInChI=1S/C16H19N3OS/c1-2-8-18(7-1)9-4-11-20-15-14-5-3-10-19(14)16-13(17-15)6-12-21-16/h3,5-6,10,12H,1-2,4,7-9,11H2
InChIKeyXYKSUODDWCJBDP-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.41
Rot. Bonds5

About 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 15485875) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID15485875
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCCCN3CCCC3)nc3ccsc3n2c1
InChIInChI=1S/C16H19N3OS/c1-2-8-18(7-1)9-4-11-20-15-14-5-3-10-19(14)16-13(17-15)6-12-21-16/h3,5-6,10,12H,1-2,4,7-9,11H2
InChIKeyXYKSUODDWCJBDP-UHFFFAOYSA-N
XLogP3.41
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 15485875) is 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1cc2c(OCCCN3CCCC3)nc3ccsc3n2c1.
What is the InChIKey of 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is XYKSUODDWCJBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-8-18(7-1)9-4-11-20-15-14-5-3-10-19(14)16-13(17-15)6-12-21-16/h3,5-6,10,12H,1-2,4,7-9,11H2.
What are the key properties of 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 301.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-pyrrolidin-1-ylpropoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 15485875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).