ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate

C22H21N7O4 — CID 162656620

IUPACethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(O)c1ccccc1
InChIInChI=1S/C22H21N7O4/c1-3-32-21(31)16(17(30)13-8-5-4-6-9-13)23-22-25-18-14(12-28(2)26-18)20-24-19(27-29(20)22)15-10-7-11-33-15/h4-12,16-17,30H,3H2,1-2H3,(H,23,25,26)
InChIKeyNLBYPZJTBOPUKQ-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.35
Rot. Bonds7

About ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate

ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate (PubChem CID 162656620) has the molecular formula C22H21N7O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate
PubChem CID162656620
Molecular FormulaC22H21N7O4
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Nameethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(O)c1ccccc1
InChIInChI=1S/C22H21N7O4/c1-3-32-21(31)16(17(30)13-8-5-4-6-9-13)23-22-25-18-14(12-28(2)26-18)20-24-19(27-29(20)22)15-10-7-11-33-15/h4-12,16-17,30H,3H2,1-2H3,(H,23,25,26)
InChIKeyNLBYPZJTBOPUKQ-UHFFFAOYSA-N
XLogP2.35
TPSA132.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate (CID 162656620) is ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate is CCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(O)c1ccccc1.
What is the InChIKey of ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate?
The InChIKey is NLBYPZJTBOPUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4/c1-3-32-21(31)16(17(30)13-8-5-4-6-9-13)23-22-25-18-14(12-28(2)26-18)20-24-19(27-29(20)22)15-10-7-11-33-15/h4-12,16-17,30H,3H2,1-2H3,(H,23,25,26).
What are the key properties of ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate?
ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate has a molecular weight of 447.46 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[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-yl]amino]-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 162656620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).