[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] octanoate

C28H36N4O3 — CID 24984052

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] octanoate
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3ncn2c31
InChIInChI=1S/C28H36N4O3/c1-4-7-8-9-10-11-25(33)35-20-12-15-24-21(18-20)28(34)26-22(29-16-17-31(5-2)6-3)13-14-23-27(26)32(24)19-30-23/h12-15,18-19,29H,4-11,16-17H2,1-3H3
InChIKeyDKTNQWQMHNBJSG-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.46
Rot. Bonds13

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] octanoate

[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] octanoate (PubChem CID 24984052) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 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] octanoate.

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] octanoate
PubChem CID24984052
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
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] octanoate
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3ncn2c31
InChIInChI=1S/C28H36N4O3/c1-4-7-8-9-10-11-25(33)35-20-12-15-24-21(18-20)28(34)26-22(29-16-17-31(5-2)6-3)13-14-23-27(26)32(24)19-30-23/h12-15,18-19,29H,4-11,16-17H2,1-3H3
InChIKeyDKTNQWQMHNBJSG-UHFFFAOYSA-N
XLogP5.46
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] octanoate 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] octanoate?
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] octanoate (CID 24984052) 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] octanoate.
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] octanoate?
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] octanoate is CCCCCCCC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3ncn2c31.
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] octanoate?
The InChIKey is DKTNQWQMHNBJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-4-7-8-9-10-11-25(33)35-20-12-15-24-21(18-20)28(34)26-22(29-16-17-31(5-2)6-3)13-14-23-27(26)32(24)19-30-23/h12-15,18-19,29H,4-11,16-17H2,1-3H3.
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] octanoate?
[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] octanoate has a molecular weight of 476.62 g/mol, XLogP of 5.46, 13 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] octanoate is sourced from PubChem (CID 24984052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).