N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine

C21H18N6 — CID 176723132

IUPACN-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine
SMILESCC(C)c1cccc(Nc2c3ccncc3nc3c2nn2cnccc32)c1
InChIInChI=1S/C21H18N6/c1-13(2)14-4-3-5-15(10-14)24-19-16-6-8-22-11-17(16)25-20-18-7-9-23-12-27(18)26-21(19)20/h3-13,24H,1-2H3
InChIKeyFXEDXYJHZYOKHS-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.69
Rot. Bonds3

About N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine

N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine (PubChem CID 176723132) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine.

Molecular Properties

Compound NameN-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine
PubChem CID176723132
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC NameN-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine
SMILESCC(C)c1cccc(Nc2c3ccncc3nc3c2nn2cnccc32)c1
InChIInChI=1S/C21H18N6/c1-13(2)14-4-3-5-15(10-14)24-19-16-6-8-22-11-17(16)25-20-18-7-9-23-12-27(18)26-21(19)20/h3-13,24H,1-2H3
InChIKeyFXEDXYJHZYOKHS-UHFFFAOYSA-N
XLogP4.69
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine?
The IUPAC name of N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine (CID 176723132) is N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine.
What is the SMILES notation for N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine?
The canonical SMILES for N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine is CC(C)c1cccc(Nc2c3ccncc3nc3c2nn2cnccc32)c1.
What is the InChIKey of N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine?
The InChIKey is FXEDXYJHZYOKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-13(2)14-4-3-5-15(10-14)24-19-16-6-8-22-11-17(16)25-20-18-7-9-23-12-27(18)26-21(19)20/h3-13,24H,1-2H3.
What are the key properties of N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine?
N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine has a molecular weight of 354.42 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine is sourced from PubChem (CID 176723132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).