4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C15H14N6OS — CID 11151540

IUPAC4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccc(OC)nc3)nc2c2c1ncn2C
InChIInChI=1S/C15H14N6OS/c1-16-13-10-12(21(2)7-18-10)11-15(20-13)23-14(19-11)8-4-5-9(22-3)17-6-8/h4-7H,1-3H3,(H,16,20)
InChIKeyAERZZLPKWWHCKL-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.69
Rot. Bonds3

About 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 11151540) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound Name4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID11151540
Molecular FormulaC15H14N6OS
Molecular Weight326.39 g/mol
Exact Mass326.09
IUPAC Name4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccc(OC)nc3)nc2c2c1ncn2C
InChIInChI=1S/C15H14N6OS/c1-16-13-10-12(21(2)7-18-10)11-15(20-13)23-14(19-11)8-4-5-9(22-3)17-6-8/h4-7H,1-3H3,(H,16,20)
InChIKeyAERZZLPKWWHCKL-UHFFFAOYSA-N
XLogP2.69
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 11151540) is 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2sc(-c3ccc(OC)nc3)nc2c2c1ncn2C.
What is the InChIKey of 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is AERZZLPKWWHCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c1-16-13-10-12(21(2)7-18-10)11-15(20-13)23-14(19-11)8-4-5-9(22-3)17-6-8/h4-7H,1-3H3,(H,16,20).
What are the key properties of 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 326.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-pyridinyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 11151540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).