tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate

C25H30N4O4 — CID 24740049

IUPACtert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate
SMILESCCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)OC(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C25H30N4O4/c1-6-28(7-2)13-12-26-18-9-10-19-22-21(18)23(30)17-14-16(32-24(31)33-25(3,4)5)8-11-20(17)29(22)15-27-19/h8-11,14-15,26H,6-7,12-13H2,1-5H3
InChIKeyPXGCSWUDLDSPDY-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.51
Rot. Bonds7

About tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate

tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate (PubChem CID 24740049) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate
PubChem CID24740049
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nametert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate
SMILESCCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)OC(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C25H30N4O4/c1-6-28(7-2)13-12-26-18-9-10-19-22-21(18)23(30)17-14-16(32-24(31)33-25(3,4)5)8-11-20(17)29(22)15-27-19/h8-11,14-15,26H,6-7,12-13H2,1-5H3
InChIKeyPXGCSWUDLDSPDY-UHFFFAOYSA-N
XLogP4.51
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate?
The IUPAC name of tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate (CID 24740049) is tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate.
What is the SMILES notation for tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate?
The canonical SMILES for tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate is CCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)OC(C)(C)C)cc4c(=O)c1c23.
What is the InChIKey of tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate?
The InChIKey is PXGCSWUDLDSPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-6-28(7-2)13-12-26-18-9-10-19-22-21(18)23(30)17-14-16(32-24(31)33-25(3,4)5)8-11-20(17)29(22)15-27-19/h8-11,14-15,26H,6-7,12-13H2,1-5H3.
What are the key properties of tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate?
tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate has a molecular weight of 450.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate is sourced from PubChem (CID 24740049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).