[12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite

C14H16IN5S — CID 137434298

IUPAC[12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite
SMILESCCC1CNC[C@@H]1c1cnc2cnc3c(ccn3SI)n12
InChIInChI=1S/C14H16IN5S/c1-2-9-5-16-6-10(9)12-7-17-13-8-18-14-11(20(12)13)3-4-19(14)21-15/h3-4,7-10,16H,2,5-6H2,1H3/t9?,10-/m0/s1
InChIKeyGLHBXDDLCANHGU-AXDSSHIGSA-N
MW413.29 g/mol
LogP3.24
Rot. Bonds3

About [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite

[12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite (PubChem CID 137434298) has the molecular formula C14H16IN5S and a molecular weight of 413.29 g/mol. Its IUPAC name is [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite.

Molecular Properties

Compound Name[12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite
PubChem CID137434298
Molecular FormulaC14H16IN5S
Molecular Weight413.29 g/mol
Exact Mass413.02
IUPAC Name[12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite
SMILESCCC1CNC[C@@H]1c1cnc2cnc3c(ccn3SI)n12
InChIInChI=1S/C14H16IN5S/c1-2-9-5-16-6-10(9)12-7-17-13-8-18-14-11(20(12)13)3-4-19(14)21-15/h3-4,7-10,16H,2,5-6H2,1H3/t9?,10-/m0/s1
InChIKeyGLHBXDDLCANHGU-AXDSSHIGSA-N
XLogP3.24
TPSA47.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite?
The IUPAC name of [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite (CID 137434298) is [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite.
What is the SMILES notation for [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite?
The canonical SMILES for [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite is CCC1CNC[C@@H]1c1cnc2cnc3c(ccn3SI)n12.
What is the InChIKey of [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite?
The InChIKey is GLHBXDDLCANHGU-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H16IN5S/c1-2-9-5-16-6-10(9)12-7-17-13-8-18-14-11(20(12)13)3-4-19(14)21-15/h3-4,7-10,16H,2,5-6H2,1H3/t9?,10-/m0/s1.
What are the key properties of [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite?
[12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite has a molecular weight of 413.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl] thiohypoiodite is sourced from PubChem (CID 137434298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).