5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

C26H37N3O3 — CID 110066282

IUPAC5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCCOc1ccc(CN(C)C)cc1CN1CCOc2ccccc2CC(=O)N(CC)CC1
InChIInChI=1S/C26H37N3O3/c1-5-29-14-13-28(15-16-32-24-10-8-7-9-22(24)18-26(29)30)20-23-17-21(19-27(3)4)11-12-25(23)31-6-2/h7-12,17H,5-6,13-16,18-20H2,1-4H3
InChIKeyBVGPCEJNDMWPHX-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.43
Rot. Bonds7

About 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (PubChem CID 110066282) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.

Molecular Properties

Compound Name5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
PubChem CID110066282
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCCOc1ccc(CN(C)C)cc1CN1CCOc2ccccc2CC(=O)N(CC)CC1
InChIInChI=1S/C26H37N3O3/c1-5-29-14-13-28(15-16-32-24-10-8-7-9-22(24)18-26(29)30)20-23-17-21(19-27(3)4)11-12-25(23)31-6-2/h7-12,17H,5-6,13-16,18-20H2,1-4H3
InChIKeyBVGPCEJNDMWPHX-UHFFFAOYSA-N
XLogP3.43
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The IUPAC name of 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (CID 110066282) is 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.
What is the SMILES notation for 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The canonical SMILES for 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is CCOc1ccc(CN(C)C)cc1CN1CCOc2ccccc2CC(=O)N(CC)CC1.
What is the InChIKey of 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The InChIKey is BVGPCEJNDMWPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-5-29-14-13-28(15-16-32-24-10-8-7-9-22(24)18-26(29)30)20-23-17-21(19-27(3)4)11-12-25(23)31-6-2/h7-12,17H,5-6,13-16,18-20H2,1-4H3.
What are the key properties of 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one has a molecular weight of 439.60 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is sourced from PubChem (CID 110066282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).