[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] 2,2-dimethylpropanoate

C25H30N4O3 — CID 24740047

IUPAC[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] 2,2-dimethylpropanoate
SMILESCCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)C(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C25H30N4O3/c1-6-28(7-2)13-12-26-18-9-10-19-22-21(18)23(30)17-14-16(32-24(31)25(3,4)5)8-11-20(17)29(22)15-27-19/h8-11,14-15,26H,6-7,12-13H2,1-5H3
InChIKeyJMTWYULQTLBTLS-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.14
Rot. Bonds7

About [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] 2,2-dimethylpropanoate

[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] 2,2-dimethylpropanoate (PubChem CID 24740047) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is [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] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[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] 2,2-dimethylpropanoate
PubChem CID24740047
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name[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] 2,2-dimethylpropanoate
SMILESCCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)C(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C25H30N4O3/c1-6-28(7-2)13-12-26-18-9-10-19-22-21(18)23(30)17-14-16(32-24(31)25(3,4)5)8-11-20(17)29(22)15-27-19/h8-11,14-15,26H,6-7,12-13H2,1-5H3
InChIKeyJMTWYULQTLBTLS-UHFFFAOYSA-N
XLogP4.14
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] 2,2-dimethylpropanoate?
The IUPAC name of [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] 2,2-dimethylpropanoate (CID 24740047) is [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] 2,2-dimethylpropanoate.
What is the SMILES notation for [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] 2,2-dimethylpropanoate?
The canonical SMILES for [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] 2,2-dimethylpropanoate is CCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)C(C)(C)C)cc4c(=O)c1c23.
What is the InChIKey of [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] 2,2-dimethylpropanoate?
The InChIKey is JMTWYULQTLBTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-6-28(7-2)13-12-26-18-9-10-19-22-21(18)23(30)17-14-16(32-24(31)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 [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] 2,2-dimethylpropanoate?
[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] 2,2-dimethylpropanoate has a molecular weight of 434.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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] 2,2-dimethylpropanoate is sourced from PubChem (CID 24740047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).