4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine

C17H14N6OS — CID 57334271

IUPAC4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine
SMILESc1cncc(-c2nc(N3CCOCC3)c3sc4nnccc4c3n2)c1
InChIInChI=1S/C17H14N6OS/c1-2-11(10-18-4-1)15-20-13-12-3-5-19-22-17(12)25-14(13)16(21-15)23-6-8-24-9-7-23/h1-5,10H,6-9H2
InChIKeyIRBILRXRYKTEJK-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.53
Rot. Bonds2

About 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine

4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine (PubChem CID 57334271) has the molecular formula C17H14N6OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine.

Molecular Properties

Compound Name4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine
PubChem CID57334271
Molecular FormulaC17H14N6OS
Molecular Weight350.41 g/mol
Exact Mass350.09
IUPAC Name4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine
SMILESc1cncc(-c2nc(N3CCOCC3)c3sc4nnccc4c3n2)c1
InChIInChI=1S/C17H14N6OS/c1-2-11(10-18-4-1)15-20-13-12-3-5-19-22-17(12)25-14(13)16(21-15)23-6-8-24-9-7-23/h1-5,10H,6-9H2
InChIKeyIRBILRXRYKTEJK-UHFFFAOYSA-N
XLogP2.53
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine?
The IUPAC name of 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine (CID 57334271) is 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine.
What is the SMILES notation for 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine?
The canonical SMILES for 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine is c1cncc(-c2nc(N3CCOCC3)c3sc4nnccc4c3n2)c1.
What is the InChIKey of 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine?
The InChIKey is IRBILRXRYKTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS/c1-2-11(10-18-4-1)15-20-13-12-3-5-19-22-17(12)25-14(13)16(21-15)23-6-8-24-9-7-23/h1-5,10H,6-9H2.
What are the key properties of 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine?
4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine has a molecular weight of 350.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-3-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine is sourced from PubChem (CID 57334271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).