4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

C24H19N7O — CID 56678500

IUPAC4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESNc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(-c4ccco4)cc3)nn12
InChIInChI=1S/C24H19N7O/c25-24-27-22-19(15-30(28-22)13-12-16-5-2-1-3-6-16)23-26-21(29-31(23)24)18-10-8-17(9-11-18)20-7-4-14-32-20/h1-11,14-15H,12-13H2,(H2,25,27,28)
InChIKeyORVQXRZLCTXNSP-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.23
Rot. Bonds5

About 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 56678500) has the molecular formula C24H19N7O and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.

Molecular Properties

Compound Name4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID56678500
Molecular FormulaC24H19N7O
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC Name4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESNc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(-c4ccco4)cc3)nn12
InChIInChI=1S/C24H19N7O/c25-24-27-22-19(15-30(28-22)13-12-16-5-2-1-3-6-16)23-26-21(29-31(23)24)18-10-8-17(9-11-18)20-7-4-14-32-20/h1-11,14-15H,12-13H2,(H2,25,27,28)
InChIKeyORVQXRZLCTXNSP-UHFFFAOYSA-N
XLogP4.23
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The IUPAC name of 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 56678500) is 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.
What is the SMILES notation for 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The canonical SMILES for 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(-c4ccco4)cc3)nn12.
What is the InChIKey of 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The InChIKey is ORVQXRZLCTXNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O/c25-24-27-22-19(15-30(28-22)13-12-16-5-2-1-3-6-16)23-26-21(29-31(23)24)18-10-8-17(9-11-18)20-7-4-14-32-20/h1-11,14-15H,12-13H2,(H2,25,27,28).
What are the key properties of 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine has a molecular weight of 421.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is sourced from PubChem (CID 56678500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).