ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate

C21H23N3O3 — CID 129102383

IUPACethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate
SMILESCCOC(=O)C1C/C=C/CCC(=O)Nc2cc(N)ccc2-c2ccnc1c2
InChIInChI=1S/C21H23N3O3/c1-2-27-21(26)17-6-4-3-5-7-20(25)24-19-13-15(22)8-9-16(19)14-10-11-23-18(17)12-14/h3-4,8-13,17H,2,5-7,22H2,1H3,(H,24,25)/b4-3+
InChIKeyHDPSPLFNLDEBHR-ONEGZZNKSA-N
MW365.43 g/mol
LogP3.66
Rot. Bonds2

About ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate

ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate (PubChem CID 129102383) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate.

Molecular Properties

Compound Nameethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate
PubChem CID129102383
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate
SMILESCCOC(=O)C1C/C=C/CCC(=O)Nc2cc(N)ccc2-c2ccnc1c2
InChIInChI=1S/C21H23N3O3/c1-2-27-21(26)17-6-4-3-5-7-20(25)24-19-13-15(22)8-9-16(19)14-10-11-23-18(17)12-14/h3-4,8-13,17H,2,5-7,22H2,1H3,(H,24,25)/b4-3+
InChIKeyHDPSPLFNLDEBHR-ONEGZZNKSA-N
XLogP3.66
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate?
The IUPAC name of ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate (CID 129102383) is ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate.
What is the SMILES notation for ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate?
The canonical SMILES for ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate is CCOC(=O)C1C/C=C/CCC(=O)Nc2cc(N)ccc2-c2ccnc1c2.
What is the InChIKey of ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate?
The InChIKey is HDPSPLFNLDEBHR-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-27-21(26)17-6-4-3-5-7-20(25)24-19-13-15(22)8-9-16(19)14-10-11-23-18(17)12-14/h3-4,8-13,17H,2,5-7,22H2,1H3,(H,24,25)/b4-3+.
What are the key properties of ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate?
ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate is sourced from PubChem (CID 129102383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).