N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine

C16H14N4 — CID 20767724

IUPACN,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine
SMILESCNc1nc2cc3ccccc3cc2c2c(C)cnn12
InChIInChI=1S/C16H14N4/c1-10-9-18-20-15(10)13-7-11-5-3-4-6-12(11)8-14(13)19-16(20)17-2/h3-9H,1-2H3,(H,17,19)
InChIKeyMDTKQKJDAXYFCW-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.39
Rot. Bonds1

About N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine

N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine (PubChem CID 20767724) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine.

Molecular Properties

Compound NameN,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine
PubChem CID20767724
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC NameN,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine
SMILESCNc1nc2cc3ccccc3cc2c2c(C)cnn12
InChIInChI=1S/C16H14N4/c1-10-9-18-20-15(10)13-7-11-5-3-4-6-12(11)8-14(13)19-16(20)17-2/h3-9H,1-2H3,(H,17,19)
InChIKeyMDTKQKJDAXYFCW-UHFFFAOYSA-N
XLogP3.39
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine?
The IUPAC name of N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine (CID 20767724) is N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine.
What is the SMILES notation for N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine?
The canonical SMILES for N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine is CNc1nc2cc3ccccc3cc2c2c(C)cnn12.
What is the InChIKey of N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine?
The InChIKey is MDTKQKJDAXYFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-10-9-18-20-15(10)13-7-11-5-3-4-6-12(11)8-14(13)19-16(20)17-2/h3-9H,1-2H3,(H,17,19).
What are the key properties of N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine?
N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine has a molecular weight of 262.32 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine is sourced from PubChem (CID 20767724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).