12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C20H19N5O — CID 163924449

IUPAC12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C20H19N5O/c21-19-10-16-17-9-14(11-23-20(17)24-18(16)12-22-19)13-1-3-15(4-2-13)25-5-7-26-8-6-25/h1-4,9-12H,5-8H2,(H2,21,22)(H,23,24)
InChIKeyRDGGVEYREIXPHE-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.20
Rot. Bonds2

About 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 163924449) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID163924449
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C20H19N5O/c21-19-10-16-17-9-14(11-23-20(17)24-18(16)12-22-19)13-1-3-15(4-2-13)25-5-7-26-8-6-25/h1-4,9-12H,5-8H2,(H2,21,22)(H,23,24)
InChIKeyRDGGVEYREIXPHE-UHFFFAOYSA-N
XLogP3.20
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 163924449) is 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is Nc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCOCC4)cc3)cc12.
What is the InChIKey of 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is RDGGVEYREIXPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c21-19-10-16-17-9-14(11-23-20(17)24-18(16)12-22-19)13-1-3-15(4-2-13)25-5-7-26-8-6-25/h1-4,9-12H,5-8H2,(H2,21,22)(H,23,24).
What are the key properties of 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 345.41 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 163924449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).