4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

C20H18N6O — CID 57391653

IUPAC4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESNc1nc2cn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C20H18N6O/c21-20-22-16-13-25(10-4-8-14-6-2-1-3-7-14)12-15(16)19-23-18(24-26(19)20)17-9-5-11-27-17/h1-3,5-7,9,11-13H,4,8,10H2,(H2,21,22)
InChIKeySFBLPDYRMGKGLC-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.55
Rot. Bonds5

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

4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 57391653) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID57391653
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESNc1nc2cn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C20H18N6O/c21-20-22-16-13-25(10-4-8-14-6-2-1-3-7-14)12-15(16)19-23-18(24-26(19)20)17-9-5-11-27-17/h1-3,5-7,9,11-13H,4,8,10H2,(H2,21,22)
InChIKeySFBLPDYRMGKGLC-UHFFFAOYSA-N
XLogP3.55
TPSA87.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[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-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The IUPAC name of 4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 57391653) is 4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.
What is the SMILES notation for 4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The canonical SMILES for 4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is Nc1nc2cn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of 4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The InChIKey is SFBLPDYRMGKGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c21-20-22-16-13-25(10-4-8-14-6-2-1-3-7-14)12-15(16)19-23-18(24-26(19)20)17-9-5-11-27-17/h1-3,5-7,9,11-13H,4,8,10H2,(H2,21,22).
What are the key properties of 4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine has a molecular weight of 358.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is sourced from PubChem (CID 57391653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).