[10-[2-(dimethylamino)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

C26H32N4O3 — CID 59721539

IUPAC[10-[2-(dimethylamino)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(C)C)ccc3ncn2c31
InChIInChI=1S/C26H32N4O3/c1-4-5-6-7-8-9-23(31)33-18-10-13-22-19(16-18)26(32)24-20(27-14-15-29(2)3)11-12-21-25(24)30(22)17-28-21/h10-13,16-17,27H,4-9,14-15H2,1-3H3
InChIKeyHOSWLMWWLOWUCX-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.68
Rot. Bonds11

About [10-[2-(dimethylamino)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-(dimethylamino)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 59721539) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is [10-[2-(dimethylamino)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-(dimethylamino)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 CID59721539
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name[10-[2-(dimethylamino)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(C)C)ccc3ncn2c31
InChIInChI=1S/C26H32N4O3/c1-4-5-6-7-8-9-23(31)33-18-10-13-22-19(16-18)26(32)24-20(27-14-15-29(2)3)11-12-21-25(24)30(22)17-28-21/h10-13,16-17,27H,4-9,14-15H2,1-3H3
InChIKeyHOSWLMWWLOWUCX-UHFFFAOYSA-N
XLogP4.68
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.68
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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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 59721539) is [10-[2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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(C)C)ccc3ncn2c31.
What is the InChIKey of [10-[2-(dimethylamino)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 HOSWLMWWLOWUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-4-5-6-7-8-9-23(31)33-18-10-13-22-19(16-18)26(32)24-20(27-14-15-29(2)3)11-12-21-25(24)30(22)17-28-21/h10-13,16-17,27H,4-9,14-15H2,1-3H3.
What are the key properties of [10-[2-(dimethylamino)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-(dimethylamino)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 448.57 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-(dimethylamino)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 59721539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).