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

C18H15N7O3 — CID 21220583

IUPAC4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol
SMILESNc1nc2nn(CCc3ccc(O)c(O)c3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H15N7O3/c19-18-21-15-11(17-20-16(23-25(17)18)14-2-1-7-28-14)9-24(22-15)6-5-10-3-4-12(26)13(27)8-10/h1-4,7-9,26-27H,5-6H2,(H2,19,21,22)
InChIKeyYJRBTDVUEGDSNG-UHFFFAOYSA-N
MW377.36 g/mol
LogP1.97
Rot. Bonds4

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

4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol (PubChem CID 21220583) has the molecular formula C18H15N7O3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol
PubChem CID21220583
Molecular FormulaC18H15N7O3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol
SMILESNc1nc2nn(CCc3ccc(O)c(O)c3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H15N7O3/c19-18-21-15-11(17-20-16(23-25(17)18)14-2-1-7-28-14)9-24(22-15)6-5-10-3-4-12(26)13(27)8-10/h1-4,7-9,26-27H,5-6H2,(H2,19,21,22)
InChIKeyYJRBTDVUEGDSNG-UHFFFAOYSA-N
XLogP1.97
TPSA140.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol (CID 21220583) is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol is Nc1nc2nn(CCc3ccc(O)c(O)c3)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol?
The InChIKey is YJRBTDVUEGDSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O3/c19-18-21-15-11(17-20-16(23-25(17)18)14-2-1-7-28-14)9-24(22-15)6-5-10-3-4-12(26)13(27)8-10/h1-4,7-9,26-27H,5-6H2,(H2,19,21,22).
What are the key properties of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol?
4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol has a molecular weight of 377.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol is sourced from PubChem (CID 21220583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).