4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine

C16H16N6OS — CID 135906659

IUPAC4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine
SMILESc1ccc2c(c1)Nc1c(cnn3c(CN4CCOCC4)nnc13)S2
InChIInChI=1S/C16H16N6OS/c1-2-4-12-11(3-1)18-15-13(24-12)9-17-22-14(19-20-16(15)22)10-21-5-7-23-8-6-21/h1-4,9,18H,5-8,10H2
InChIKeyLLHQTIPTUOQJLL-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.16
Rot. Bonds2

About 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine

4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine (PubChem CID 135906659) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine.

Molecular Properties

Compound Name4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine
PubChem CID135906659
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine
SMILESc1ccc2c(c1)Nc1c(cnn3c(CN4CCOCC4)nnc13)S2
InChIInChI=1S/C16H16N6OS/c1-2-4-12-11(3-1)18-15-13(24-12)9-17-22-14(19-20-16(15)22)10-21-5-7-23-8-6-21/h1-4,9,18H,5-8,10H2
InChIKeyLLHQTIPTUOQJLL-UHFFFAOYSA-N
XLogP2.16
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine?
The IUPAC name of 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine (CID 135906659) is 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine.
What is the SMILES notation for 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine?
The canonical SMILES for 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine is c1ccc2c(c1)Nc1c(cnn3c(CN4CCOCC4)nnc13)S2.
What is the InChIKey of 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine?
The InChIKey is LLHQTIPTUOQJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS/c1-2-4-12-11(3-1)18-15-13(24-12)9-17-22-14(19-20-16(15)22)10-21-5-7-23-8-6-21/h1-4,9,18H,5-8,10H2.
What are the key properties of 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine?
4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine has a molecular weight of 340.41 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine is sourced from PubChem (CID 135906659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).