1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine

C15H19N7 — CID 136631331

IUPAC1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine
SMILESCCc1nc(N2CCCC(N)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C15H19N7/c1-2-11-18-14-12(10-5-6-17-13(10)20-21-14)15(19-11)22-7-3-4-9(16)8-22/h5-6,9H,2-4,7-8,16H2,1H3,(H,18,19,21)
InChIKeyJPZKVHUURKGJFG-UHFFFAOYSA-N
MW297.37 g/mol
LogP1.39
Rot. Bonds2

About 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine

1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine (PubChem CID 136631331) has the molecular formula C15H19N7 and a molecular weight of 297.37 g/mol. Its IUPAC name is 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine.

Molecular Properties

Compound Name1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine
PubChem CID136631331
Molecular FormulaC15H19N7
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine
SMILESCCc1nc(N2CCCC(N)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C15H19N7/c1-2-11-18-14-12(10-5-6-17-13(10)20-21-14)15(19-11)22-7-3-4-9(16)8-22/h5-6,9H,2-4,7-8,16H2,1H3,(H,18,19,21)
InChIKeyJPZKVHUURKGJFG-UHFFFAOYSA-N
XLogP1.39
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine?
The IUPAC name of 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine (CID 136631331) is 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine.
What is the SMILES notation for 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine?
The canonical SMILES for 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine is CCc1nc(N2CCCC(N)C2)c2c(nnc3nccc32)[nH]1.
What is the InChIKey of 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine?
The InChIKey is JPZKVHUURKGJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7/c1-2-11-18-14-12(10-5-6-17-13(10)20-21-14)15(19-11)22-7-3-4-9(16)8-22/h5-6,9H,2-4,7-8,16H2,1H3,(H,18,19,21).
What are the key properties of 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine?
1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine has a molecular weight of 297.37 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine is sourced from PubChem (CID 136631331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).