ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate

C23H23N3O2 — CID 10785570

IUPACethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C)CC2)nc2cccc3c2c1-c1ccccc1-3
InChIInChI=1S/C23H23N3O2/c1-3-28-23(27)21-20-17-8-5-4-7-15(17)16-9-6-10-18(19(16)20)24-22(21)26-13-11-25(2)12-14-26/h4-10H,3,11-14H2,1-2H3
InChIKeyRDIIVORDQKRPBM-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.81
Rot. Bonds3

About ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate

ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate (PubChem CID 10785570) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate
PubChem CID10785570
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Nameethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C)CC2)nc2cccc3c2c1-c1ccccc1-3
InChIInChI=1S/C23H23N3O2/c1-3-28-23(27)21-20-17-8-5-4-7-15(17)16-9-6-10-18(19(16)20)24-22(21)26-13-11-25(2)12-14-26/h4-10H,3,11-14H2,1-2H3
InChIKeyRDIIVORDQKRPBM-UHFFFAOYSA-N
XLogP3.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate (CID 10785570) is ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate is CCOC(=O)c1c(N2CCN(C)CC2)nc2cccc3c2c1-c1ccccc1-3.
What is the InChIKey of ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate?
The InChIKey is RDIIVORDQKRPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-3-28-23(27)21-20-17-8-5-4-7-15(17)16-9-6-10-18(19(16)20)24-22(21)26-13-11-25(2)12-14-26/h4-10H,3,11-14H2,1-2H3.
What are the key properties of ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate?
ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate is sourced from PubChem (CID 10785570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).