7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine

C14H15N5O — CID 122494010

IUPAC7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
SMILESNc1ncnc2c3c(n(C4=CCC(N)C=C4)c12)COC3
InChIInChI=1S/C14H15N5O/c15-8-1-3-9(4-2-8)19-11-6-20-5-10(11)12-13(19)14(16)18-7-17-12/h1,3-4,7-8H,2,5-6,15H2,(H2,16,17,18)
InChIKeyPKPJFFGBECSEAF-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.17
Rot. Bonds1

About 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine

7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine (PubChem CID 122494010) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine.

Molecular Properties

Compound Name7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
PubChem CID122494010
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
SMILESNc1ncnc2c3c(n(C4=CCC(N)C=C4)c12)COC3
InChIInChI=1S/C14H15N5O/c15-8-1-3-9(4-2-8)19-11-6-20-5-10(11)12-13(19)14(16)18-7-17-12/h1,3-4,7-8H,2,5-6,15H2,(H2,16,17,18)
InChIKeyPKPJFFGBECSEAF-UHFFFAOYSA-N
XLogP1.17
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
The IUPAC name of 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine (CID 122494010) is 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine.
What is the SMILES notation for 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
The canonical SMILES for 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine is Nc1ncnc2c3c(n(C4=CCC(N)C=C4)c12)COC3.
What is the InChIKey of 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
The InChIKey is PKPJFFGBECSEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c15-8-1-3-9(4-2-8)19-11-6-20-5-10(11)12-13(19)14(16)18-7-17-12/h1,3-4,7-8H,2,5-6,15H2,(H2,16,17,18).
What are the key properties of 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine has a molecular weight of 269.31 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine is sourced from PubChem (CID 122494010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).