[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] 3,3-dimethylbutanoate

C26H32N4O3 — CID 89337328

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] 3,3-dimethylbutanoate
SMILESCCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)CC(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C26H32N4O3/c1-6-29(7-2)13-12-27-19-9-10-20-24-23(19)25(32)18-14-17(33-22(31)15-26(3,4)5)8-11-21(18)30(24)16-28-20/h8-11,14,16,27H,6-7,12-13,15H2,1-5H3
InChIKeyIRVRMWISGCVJRH-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.53
Rot. Bonds8

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] 3,3-dimethylbutanoate

[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] 3,3-dimethylbutanoate (PubChem CID 89337328) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 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] 3,3-dimethylbutanoate.

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] 3,3-dimethylbutanoate
PubChem CID89337328
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
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] 3,3-dimethylbutanoate
SMILESCCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)CC(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C26H32N4O3/c1-6-29(7-2)13-12-27-19-9-10-20-24-23(19)25(32)18-14-17(33-22(31)15-26(3,4)5)8-11-21(18)30(24)16-28-20/h8-11,14,16,27H,6-7,12-13,15H2,1-5H3
InChIKeyIRVRMWISGCVJRH-UHFFFAOYSA-N
XLogP4.53
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.53
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] 3,3-dimethylbutanoate 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] 3,3-dimethylbutanoate?
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] 3,3-dimethylbutanoate (CID 89337328) 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] 3,3-dimethylbutanoate.
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] 3,3-dimethylbutanoate?
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] 3,3-dimethylbutanoate is CCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)CC(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] 3,3-dimethylbutanoate?
The InChIKey is IRVRMWISGCVJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-6-29(7-2)13-12-27-19-9-10-20-24-23(19)25(32)18-14-17(33-22(31)15-26(3,4)5)8-11-21(18)30(24)16-28-20/h8-11,14,16,27H,6-7,12-13,15H2,1-5H3.
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] 3,3-dimethylbutanoate?
[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] 3,3-dimethylbutanoate has a molecular weight of 448.57 g/mol, XLogP of 4.53, 8 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] 3,3-dimethylbutanoate is sourced from PubChem (CID 89337328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).