ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate

C20H20N4O5 — CID 70202457

IUPACethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate
SMILESCCNC(=O)Cc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(OC(=O)OCC)cn12
InChIInChI=1S/C20H20N4O5/c1-3-21-15(25)8-11-5-6-13-12(7-11)9-14-17(13)23-19(26)18-22-16(10-24(14)18)29-20(27)28-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyMGAYNKTVCVSTFV-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.81
Rot. Bonds5

About ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate

ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate (PubChem CID 70202457) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate
PubChem CID70202457
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Nameethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate
SMILESCCNC(=O)Cc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(OC(=O)OCC)cn12
InChIInChI=1S/C20H20N4O5/c1-3-21-15(25)8-11-5-6-13-12(7-11)9-14-17(13)23-19(26)18-22-16(10-24(14)18)29-20(27)28-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyMGAYNKTVCVSTFV-UHFFFAOYSA-N
XLogP1.81
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate?
The IUPAC name of ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate (CID 70202457) is ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate.
What is the SMILES notation for ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate?
The canonical SMILES for ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate is CCNC(=O)Cc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(OC(=O)OCC)cn12.
What is the InChIKey of ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate?
The InChIKey is MGAYNKTVCVSTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-3-21-15(25)8-11-5-6-13-12(7-11)9-14-17(13)23-19(26)18-22-16(10-24(14)18)29-20(27)28-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate?
ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate has a molecular weight of 396.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate is sourced from PubChem (CID 70202457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).