2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid

C21H19N7O4 — CID 11015572

IUPAC2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid
SMILESNc1nc2c(cnn2CCCc2ccc(OCC(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C21H19N7O4/c22-21-25-19-15(20-24-18(26-28(20)21)16-4-2-10-31-16)11-23-27(19)9-1-3-13-5-7-14(8-6-13)32-12-17(29)30/h2,4-8,10-11H,1,3,9,12H2,(H2,22,25)(H,29,30)
InChIKeyGSXIAHZRTUTOPR-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.41
Rot. Bonds8

About 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid

2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid (PubChem CID 11015572) has the molecular formula C21H19N7O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid
PubChem CID11015572
Molecular FormulaC21H19N7O4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid
SMILESNc1nc2c(cnn2CCCc2ccc(OCC(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C21H19N7O4/c22-21-25-19-15(20-24-18(26-28(20)21)16-4-2-10-31-16)11-23-27(19)9-1-3-13-5-7-14(8-6-13)32-12-17(29)30/h2,4-8,10-11H,1,3,9,12H2,(H2,22,25)(H,29,30)
InChIKeyGSXIAHZRTUTOPR-UHFFFAOYSA-N
XLogP2.41
TPSA146.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid (CID 11015572) is 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid is Nc1nc2c(cnn2CCCc2ccc(OCC(=O)O)cc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid?
The InChIKey is GSXIAHZRTUTOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4/c22-21-25-19-15(20-24-18(26-28(20)21)16-4-2-10-31-16)11-23-27(19)9-1-3-13-5-7-14(8-6-13)32-12-17(29)30/h2,4-8,10-11H,1,3,9,12H2,(H2,22,25)(H,29,30).
What are the key properties of 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid?
2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid has a molecular weight of 433.43 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid is sourced from PubChem (CID 11015572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).