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

C19H17N7O — CID 71452056

IUPAC4-(furan-2-yl)-11-methyl-N-[(1S)-1-phenylethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESC[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIInChI=1S/C19H17N7O/c1-12(13-7-4-3-5-8-13)20-19-22-16-14(11-25(2)23-16)18-21-17(24-26(18)19)15-9-6-10-27-15/h3-12H,1-2H3,(H,20,22,23)/t12-/m0/s1
InChIKeyOWWOFJVMVLDYOC-LBPRGKRZSA-N
MW359.39 g/mol
LogP3.44
Rot. Bonds4

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

4-(furan-2-yl)-11-methyl-N-[(1S)-1-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 71452056) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-(furan-2-yl)-11-methyl-N-[(1S)-1-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-(furan-2-yl)-11-methyl-N-[(1S)-1-phenylethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID71452056
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name4-(furan-2-yl)-11-methyl-N-[(1S)-1-phenylethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESC[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIInChI=1S/C19H17N7O/c1-12(13-7-4-3-5-8-13)20-19-22-16-14(11-25(2)23-16)18-21-17(24-26(18)19)15-9-6-10-27-15/h3-12H,1-2H3,(H,20,22,23)/t12-/m0/s1
InChIKeyOWWOFJVMVLDYOC-LBPRGKRZSA-N
XLogP3.44
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(furan-2-yl)-11-methyl-N-[(1S)-1-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-(furan-2-yl)-11-methyl-N-[(1S)-1-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-(furan-2-yl)-11-methyl-N-[(1S)-1-phenylethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 71452056) is 4-(furan-2-yl)-11-methyl-N-[(1S)-1-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-(furan-2-yl)-11-methyl-N-[(1S)-1-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-(furan-2-yl)-11-methyl-N-[(1S)-1-phenylethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is C[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1.
What is the InChIKey of 4-(furan-2-yl)-11-methyl-N-[(1S)-1-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 OWWOFJVMVLDYOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17N7O/c1-12(13-7-4-3-5-8-13)20-19-22-16-14(11-25(2)23-16)18-21-17(24-26(18)19)15-9-6-10-27-15/h3-12H,1-2H3,(H,20,22,23)/t12-/m0/s1.
What are the key properties of 4-(furan-2-yl)-11-methyl-N-[(1S)-1-phenylethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
4-(furan-2-yl)-11-methyl-N-[(1S)-1-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 359.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-11-methyl-N-[(1S)-1-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 71452056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).