14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

C16H16N6S — CID 135906662

IUPAC14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESc1ccc2c(c1)Nc1c(cnn3c(CN4CCCC4)nnc13)S2
InChIInChI=1S/C16H16N6S/c1-2-6-12-11(5-1)18-15-13(23-12)9-17-22-14(19-20-16(15)22)10-21-7-3-4-8-21/h1-2,5-6,9,18H,3-4,7-8,10H2
InChIKeyAIDLASCFZURCJK-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.93
Rot. Bonds2

About 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (PubChem CID 135906662) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.

Molecular Properties

Compound Name14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
PubChem CID135906662
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESc1ccc2c(c1)Nc1c(cnn3c(CN4CCCC4)nnc13)S2
InChIInChI=1S/C16H16N6S/c1-2-6-12-11(5-1)18-15-13(23-12)9-17-22-14(19-20-16(15)22)10-21-7-3-4-8-21/h1-2,5-6,9,18H,3-4,7-8,10H2
InChIKeyAIDLASCFZURCJK-UHFFFAOYSA-N
XLogP2.93
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The IUPAC name of 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (CID 135906662) is 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.
What is the SMILES notation for 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The canonical SMILES for 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is c1ccc2c(c1)Nc1c(cnn3c(CN4CCCC4)nnc13)S2.
What is the InChIKey of 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The InChIKey is AIDLASCFZURCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S/c1-2-6-12-11(5-1)18-15-13(23-12)9-17-22-14(19-20-16(15)22)10-21-7-3-4-8-21/h1-2,5-6,9,18H,3-4,7-8,10H2.
What are the key properties of 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene has a molecular weight of 324.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(pyrrolidin-1-ylmethyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is sourced from PubChem (CID 135906662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).