(12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one

C16H19N5O — CID 155029074

IUPAC(12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one
SMILESNc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N)c1ncc-2[nH]1
InChIInChI=1S/C16H19N5O/c17-10-6-7-11-13(8-10)20-15(22)5-3-1-2-4-12(18)16-19-9-14(11)21-16/h1-2,6-9,12H,3-5,17-18H2,(H,19,21)(H,20,22)/b2-1+/t12-/m0/s1
InChIKeyDPZSEAHTIVYKBF-ISUDXETCSA-N
MW297.36 g/mol
LogP2.34
Rot. Bonds

About (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one

(12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one (PubChem CID 155029074) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one.

Molecular Properties

Compound Name(12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one
PubChem CID155029074
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name(12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one
SMILESNc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N)c1ncc-2[nH]1
InChIInChI=1S/C16H19N5O/c17-10-6-7-11-13(8-10)20-15(22)5-3-1-2-4-12(18)16-19-9-14(11)21-16/h1-2,6-9,12H,3-5,17-18H2,(H,19,21)(H,20,22)/b2-1+/t12-/m0/s1
InChIKeyDPZSEAHTIVYKBF-ISUDXETCSA-N
XLogP2.34
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one?
The IUPAC name of (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one (CID 155029074) is (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one.
What is the SMILES notation for (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one?
The canonical SMILES for (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one is Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N)c1ncc-2[nH]1.
What is the InChIKey of (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one?
The InChIKey is DPZSEAHTIVYKBF-ISUDXETCSA-N. The full InChI is InChI=1S/C16H19N5O/c17-10-6-7-11-13(8-10)20-15(22)5-3-1-2-4-12(18)16-19-9-14(11)21-16/h1-2,6-9,12H,3-5,17-18H2,(H,19,21)(H,20,22)/b2-1+/t12-/m0/s1.
What are the key properties of (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one?
(12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one has a molecular weight of 297.36 g/mol, XLogP of 2.34, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one is sourced from PubChem (CID 155029074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).