[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]oxymethyl 2,2-dimethylpropanoate

C26H32N4O4 — CID 24740051

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]oxymethyl 2,2-dimethylpropanoate
SMILESCCN(CC)CCNc1ccc2ncn3c4ccc(OCOC(=O)C(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C26H32N4O4/c1-6-29(7-2)13-12-27-19-9-10-20-23-22(19)24(31)18-14-17(8-11-21(18)30(23)15-28-20)33-16-34-25(32)26(3,4)5/h8-11,14-15,27H,6-7,12-13,16H2,1-5H3
InChIKeyPDMNKIMVLZVVFB-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.12
Rot. Bonds9

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]oxymethyl 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]oxymethyl 2,2-dimethylpropanoate (PubChem CID 24740051) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 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]oxymethyl 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]oxymethyl 2,2-dimethylpropanoate
PubChem CID24740051
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
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]oxymethyl 2,2-dimethylpropanoate
SMILESCCN(CC)CCNc1ccc2ncn3c4ccc(OCOC(=O)C(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C26H32N4O4/c1-6-29(7-2)13-12-27-19-9-10-20-23-22(19)24(31)18-14-17(8-11-21(18)30(23)15-28-20)33-16-34-25(32)26(3,4)5/h8-11,14-15,27H,6-7,12-13,16H2,1-5H3
InChIKeyPDMNKIMVLZVVFB-UHFFFAOYSA-N
XLogP4.12
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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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]oxymethyl 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]oxymethyl 2,2-dimethylpropanoate (CID 24740051) 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]oxymethyl 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]oxymethyl 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]oxymethyl 2,2-dimethylpropanoate is CCN(CC)CCNc1ccc2ncn3c4ccc(OCOC(=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]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is PDMNKIMVLZVVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-6-29(7-2)13-12-27-19-9-10-20-23-22(19)24(31)18-14-17(8-11-21(18)30(23)15-28-20)33-16-34-25(32)26(3,4)5/h8-11,14-15,27H,6-7,12-13,16H2,1-5H3.
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]oxymethyl 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]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 464.57 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24740051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).