4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine

C18H16N4 — CID 59738015

IUPAC4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine
SMILESNc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2
InChIInChI=1S/C18H16N4/c19-15-6-7-16-12(9-15)3-1-4-13-11-21-18(22-17(13)16)14-5-2-8-20-10-14/h2,5-11H,1,3-4,19H2
InChIKeyIBEOOMLXIFXLIW-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.28
Rot. Bonds1

About 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine

4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine (PubChem CID 59738015) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine.

Molecular Properties

Compound Name4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine
PubChem CID59738015
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine
SMILESNc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2
InChIInChI=1S/C18H16N4/c19-15-6-7-16-12(9-15)3-1-4-13-11-21-18(22-17(13)16)14-5-2-8-20-10-14/h2,5-11H,1,3-4,19H2
InChIKeyIBEOOMLXIFXLIW-UHFFFAOYSA-N
XLogP3.28
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine?
The IUPAC name of 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine (CID 59738015) is 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine.
What is the SMILES notation for 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine?
The canonical SMILES for 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine is Nc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2.
What is the InChIKey of 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine?
The InChIKey is IBEOOMLXIFXLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c19-15-6-7-16-12(9-15)3-1-4-13-11-21-18(22-17(13)16)14-5-2-8-20-10-14/h2,5-11H,1,3-4,19H2.
What are the key properties of 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine?
4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine has a molecular weight of 288.35 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-amine is sourced from PubChem (CID 59738015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).