4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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

C20H20N6S — CID 73354864

IUPAC4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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(N4CC=CCC4)cc3)nc2c2c1ncn2C
InChIInChI=1S/C20H20N6S/c1-21-18-15-17(25(2)12-22-15)16-20(24-18)27-19(23-16)13-6-8-14(9-7-13)26-10-4-3-5-11-26/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,24)
InChIKeyXOTPQMVSZWZHIW-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.05
Rot. Bonds3

About 4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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 73354864) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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 CID73354864
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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(N4CC=CCC4)cc3)nc2c2c1ncn2C
InChIInChI=1S/C20H20N6S/c1-21-18-15-17(25(2)12-22-15)16-20(24-18)27-19(23-16)13-6-8-14(9-7-13)26-10-4-3-5-11-26/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,24)
InChIKeyXOTPQMVSZWZHIW-UHFFFAOYSA-N
XLogP4.05
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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 73354864) is 4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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(N4CC=CCC4)cc3)nc2c2c1ncn2C.
What is the InChIKey of 4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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 XOTPQMVSZWZHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S/c1-21-18-15-17(25(2)12-22-15)16-20(24-18)27-19(23-16)13-6-8-14(9-7-13)26-10-4-3-5-11-26/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,24).
What are the key properties of 4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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 376.49 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-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 73354864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).