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

C19H17N7O — CID 57398676

IUPAC11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine
SMILESNc1nc2cn(CCCc3ccccc3)nc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17N7O/c20-19-21-14-12-25(10-4-8-13-6-2-1-3-7-13)23-16(14)18-22-17(24-26(18)19)15-9-5-11-27-15/h1-3,5-7,9,11-12H,4,8,10H2,(H2,20,21)
InChIKeyMTHYDGIDFZWZRZ-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.95
Rot. Bonds5

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

11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine (PubChem CID 57398676) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine.

Molecular Properties

Compound Name11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine
PubChem CID57398676
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine
SMILESNc1nc2cn(CCCc3ccccc3)nc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17N7O/c20-19-21-14-12-25(10-4-8-13-6-2-1-3-7-13)23-16(14)18-22-17(24-26(18)19)15-9-5-11-27-15/h1-3,5-7,9,11-12H,4,8,10H2,(H2,20,21)
InChIKeyMTHYDGIDFZWZRZ-UHFFFAOYSA-N
XLogP2.95
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine?
The IUPAC name of 11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine (CID 57398676) is 11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine.
What is the SMILES notation for 11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine?
The canonical SMILES for 11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine is Nc1nc2cn(CCCc3ccccc3)nc2c2nc(-c3ccco3)nn12.
What is the InChIKey of 11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine?
The InChIKey is MTHYDGIDFZWZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c20-19-21-14-12-25(10-4-8-13-6-2-1-3-7-13)23-16(14)18-22-17(24-26(18)19)15-9-5-11-27-15/h1-3,5-7,9,11-12H,4,8,10H2,(H2,20,21).
What are the key properties of 11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine?
11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine has a molecular weight of 359.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(furan-2-yl)-4-(3-phenylpropyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine is sourced from PubChem (CID 57398676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).