3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid

C25H26FN9O3 — CID 146467788

IUPAC3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(CCC(=O)O)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H26FN9O3/c26-18-14-16(4-6-21(36)37)3-5-19(18)33-10-7-32(8-11-33)9-12-34-23-17(15-28-34)24-29-22(20-2-1-13-38-20)31-35(24)25(27)30-23/h1-3,5,13-15H,4,6-12H2,(H2,27,30)(H,36,37)
InChIKeyNYLYTNCSOXZCIX-UHFFFAOYSA-N
MW519.54 g/mol
LogP2.29
Rot. Bonds8

About 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid

3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid (PubChem CID 146467788) has the molecular formula C25H26FN9O3 and a molecular weight of 519.54 g/mol. Its IUPAC name is 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid
PubChem CID146467788
Molecular FormulaC25H26FN9O3
Molecular Weight519.54 g/mol
Exact Mass519.21
IUPAC Name3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(CCC(=O)O)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H26FN9O3/c26-18-14-16(4-6-21(36)37)3-5-19(18)33-10-7-32(8-11-33)9-12-34-23-17(15-28-34)24-29-22(20-2-1-13-38-20)31-35(24)25(27)30-23/h1-3,5,13-15H,4,6-12H2,(H2,27,30)(H,36,37)
InChIKeyNYLYTNCSOXZCIX-UHFFFAOYSA-N
XLogP2.29
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid (CID 146467788) is 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid is Nc1nc2c(cnn2CCN2CCN(c3ccc(CCC(=O)O)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is NYLYTNCSOXZCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O3/c26-18-14-16(4-6-21(36)37)3-5-19(18)33-10-7-32(8-11-33)9-12-34-23-17(15-28-34)24-29-22(20-2-1-13-38-20)31-35(24)25(27)30-23/h1-3,5,13-15H,4,6-12H2,(H2,27,30)(H,36,37).
What are the key properties of 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid?
3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 519.54 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[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]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 146467788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).