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

C18H19N7OS — CID 58801542

IUPACN,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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(N4CCOCC4)nc3)nc2c2c1ncn2C
InChIInChI=1S/C18H19N7OS/c1-19-16-13-15(24(2)10-21-13)14-18(23-16)27-17(22-14)11-3-4-12(20-9-11)25-5-7-26-8-6-25/h3-4,9-10H,5-8H2,1-2H3,(H,19,23)
InChIKeyOZNNFDGJCVEVOT-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.52
Rot. Bonds3

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

N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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 58801542) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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 NameN,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID58801542
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC NameN,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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(N4CCOCC4)nc3)nc2c2c1ncn2C
InChIInChI=1S/C18H19N7OS/c1-19-16-13-15(24(2)10-21-13)14-18(23-16)27-17(22-14)11-3-4-12(20-9-11)25-5-7-26-8-6-25/h3-4,9-10H,5-8H2,1-2H3,(H,19,23)
InChIKeyOZNNFDGJCVEVOT-UHFFFAOYSA-N
XLogP2.52
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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 N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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 N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 58801542) is N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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 N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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 N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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(N4CCOCC4)nc3)nc2c2c1ncn2C.
What is the InChIKey of N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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 OZNNFDGJCVEVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-19-16-13-15(24(2)10-21-13)14-18(23-16)27-17(22-14)11-3-4-12(20-9-11)25-5-7-26-8-6-25/h3-4,9-10H,5-8H2,1-2H3,(H,19,23).
What are the key properties of N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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 381.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-(6-morpholin-4-yl-3-pyridinyl)-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 58801542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).