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

C15H17N7O — CID 71457405

IUPACN-butan-2-yl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C15H17N7O/c1-4-9(2)16-15-18-12-10(8-21(3)19-12)14-17-13(20-22(14)15)11-6-5-7-23-11/h5-9H,4H2,1-3H3,(H,16,18,19)
InChIKeyLVFMVYMRLFXZPP-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.48
Rot. Bonds4

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

N-butan-2-yl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 71457405) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is N-butan-2-yl-4-(furan-2-yl)-11-methyl-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 NameN-butan-2-yl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID71457405
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC NameN-butan-2-yl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C15H17N7O/c1-4-9(2)16-15-18-12-10(8-21(3)19-12)14-17-13(20-22(14)15)11-6-5-7-23-11/h5-9H,4H2,1-3H3,(H,16,18,19)
InChIKeyLVFMVYMRLFXZPP-UHFFFAOYSA-N
XLogP2.48
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-butan-2-yl-4-(furan-2-yl)-11-methyl-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 N-butan-2-yl-4-(furan-2-yl)-11-methyl-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 N-butan-2-yl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 71457405) is N-butan-2-yl-4-(furan-2-yl)-11-methyl-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 N-butan-2-yl-4-(furan-2-yl)-11-methyl-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 N-butan-2-yl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is CCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of N-butan-2-yl-4-(furan-2-yl)-11-methyl-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 LVFMVYMRLFXZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-4-9(2)16-15-18-12-10(8-21(3)19-12)14-17-13(20-22(14)15)11-6-5-7-23-11/h5-9H,4H2,1-3H3,(H,16,18,19).
What are the key properties of N-butan-2-yl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
N-butan-2-yl-4-(furan-2-yl)-11-methyl-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 311.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(furan-2-yl)-11-methyl-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 71457405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).