N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine

C16H14N4 — CID 69304956

IUPACN,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine
SMILESCNc1nc2cc3ccccc3c(C)c2c2nc[nH]c12
InChIInChI=1S/C16H14N4/c1-9-11-6-4-3-5-10(11)7-12-13(9)14-15(19-8-18-14)16(17-2)20-12/h3-8H,1-2H3,(H,17,20)(H,18,19)
InChIKeyAREAWJJSSRRAPC-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.61
Rot. Bonds1

About N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine

N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine (PubChem CID 69304956) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine.

Molecular Properties

Compound NameN,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine
PubChem CID69304956
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC NameN,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine
SMILESCNc1nc2cc3ccccc3c(C)c2c2nc[nH]c12
InChIInChI=1S/C16H14N4/c1-9-11-6-4-3-5-10(11)7-12-13(9)14-15(19-8-18-14)16(17-2)20-12/h3-8H,1-2H3,(H,17,20)(H,18,19)
InChIKeyAREAWJJSSRRAPC-UHFFFAOYSA-N
XLogP3.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine?
The IUPAC name of N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine (CID 69304956) is N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine.
What is the SMILES notation for N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine?
The canonical SMILES for N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine is CNc1nc2cc3ccccc3c(C)c2c2nc[nH]c12.
What is the InChIKey of N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine?
The InChIKey is AREAWJJSSRRAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-9-11-6-4-3-5-10(11)7-12-13(9)14-15(19-8-18-14)16(17-2)20-12/h3-8H,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine?
N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine has a molecular weight of 262.32 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-dimethyl-12,14,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaen-16-amine is sourced from PubChem (CID 69304956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).